InChI=1/C5H6N2O3.H2O/c8-2-3-1-6-5(10)7-4(3)9;/h1,8H,2H2,(H2,6,7,9,10);1H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	11479240
Empirical Formula:	C₅H₈N₂O₄
Molecular Weight:	160.128
Nominal Mass:	160 Da
Average Mass:	160.128 Da
Monoisotopic Mass:	160.048407 Da

Systematic Name:

5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione hydrate (1:1)

SMILES:

O.O=C1NC(=O)N\C=C1\CO Copy

InChI:

InChI=1/C5H6N2O3.H2O/c8-2-3-1-6-5(10)7-4(3)9;/h1,8H,2H2,(H2,6,7,9,10);1H2 Copy

InChIKey:

HIYKFRUZCJWRFL-UHFFFAOYAX

Std. InChI:

InChI=1S/C5H6N2O3.H2O/c8-2-3-1-6-5(10)7-4(3)9;/h1,8H,2H2,(H2,6,7,9,10);1H2 Copy

Std. InChIKey:

HIYKFRUZCJWRFL-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:		# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	6	#H bond donors:	5
#Freely Rotating Bonds:	2	Polar Surface Area:	78.43 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	212 °C	Enthalpy of Vaporization:	78.73 kJ/mol
Boiling Point:	426.9 °C at 760 mmHg	Vapour Pressure:	4.44E-09 mmHg at 25°C

RSC Databases

Royal Society of Chemistry