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[3-Hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

ChemSpider ID: 664
Molecular Formula: C₁₆H₂₆N₂O₁₆P₂
Average mass: 564.328979 Da
Monoisotopic mass: 564.075989 Da
Systematic name

[3-Hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
SMILES and InChIs

SMILES:

O=C1\C(=C/N(C(=O)N1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)CO)C Copied

Std. InChI:

InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25) Copied

Std. InChIKey:

YSYKRGRSMLTJNL-UHFFFAOYSA-N Copied
Cite this record
CSID:664, http://www.chemspider.com/Chemical-Structure.664.html (accessed 01:03, May 26, 2012) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-4.149	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-8.64	ACD/LogD (pH 7.4):	-8.65
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	18	#H bond donors:	8
#Freely Rotating Bonds:	14	Polar Surface Area:	290.93 Å²
Index of Refraction:	1.644	Molar Refractivity:	110.21 cm³
Molar Volume:	304.323 cm³	Polarizability:	43.691 10^-24cm³
Surface Tension:	106.852996826172 dyne/cm	Density:	1.854 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Spectra

CIFs

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Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
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Drugs or Compounds in Development	Imaging Agents
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.15
Kinases	TK, thymidine kinase	1kim	0.06
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00

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[3-Hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

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Std. InChI:

Std. InChIKey:

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Properties

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SimBioSys LASSO

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[3-Hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

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