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9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphono-β-D-arabinofuranosyl}-9H-purin-6-amine

ChemSpider ID: 26326200
Molecular Formula: C₁₀H₁₆N₅O₁₃P₃
Average mass: 507.181 Da
Monoisotopic mass: 506.995758 Da
Systematic name

9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphono-β-D-arabinofuranosyl}-9H-purin-6-amine
SMILES and InChIs

SMILES:

c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N Copied

Std. InChI:

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10-/m1/s1 Copied

Std. InChIKey:

YPTPYQSAVGGMFN-UHTZMRCNSA-N Copied
Cite this record
CSID:26326200, http://www.chemspider.com/Chemical-Structure.26326200.html (accessed 07:14, May 26, 2013) Copied

Names and Identifiers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphono-β-D-arabinofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]

9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphono-β-D-arabinofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]

9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphono-β-D-arabinofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]

9H-Purin-6-amine, 9-[5-O-[hydroxy(phosphonooxy)phosphinyl]-2-O-phosphono-β-D-arabinofuranosyl]- [ACD/Index Name]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

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

ACD/LogP:	-4.66±0.76	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-10.08	ACD/LogD (pH 7.4):	-11.42
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:	9	Polar Surface Area:	308.56 Å²
Index of Refraction:	1.904	Molar Refractivity:	89.8±0.5 cm³
Molar Volume:	192.4±7.0 cm³	Polarizability:	35.6±0.5 10^-24cm³
Surface Tension:	197.4±7.0 dyne/cm	Density:	2.6±0.1 g/cm³
Flash Point:	555.1±37.1 °C	Enthalpy of Vaporization:	151.9±3.0 kJ/mol
Boiling Point:	994.3±75.0 °C at 760 mmHg	Vapour Pressure:	0.0±0.3 mmHg at 25°C

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9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphono-β-D-arabinofuranosyl}-9H-purin-6-amine

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Std. InChI:

Std. InChIKey:

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9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphono-β-D-arabinofuranosyl}-9H-purin-6-amine

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