sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride

C11H20N5NaO4 — CID 173346472

IUPACsodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
SMILESNc1nc2c(c(=O)[nH]1)NCN2CCC(CO)(CO)CO.[H-].[Na+]
InChIInChI=1S/C11H19N5O4.Na.H/c12-10-14-8-7(9(20)15-10)13-6-16(8)2-1-11(3-17,4-18)5-19;;/h13,17-19H,1-6H2,(H3,12,14,15,20);;/q;+1;-1
InChIKeyBMCHAPXNLHSQON-UHFFFAOYSA-N
MW309.30 g/mol
LogP-4.99
Rot. Bonds6

About sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride

sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride (PubChem CID 173346472) has the molecular formula C11H20N5NaO4 and a molecular weight of 309.30 g/mol. Its IUPAC name is sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride.

Molecular Properties

Compound Namesodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
PubChem CID173346472
Molecular FormulaC11H20N5NaO4
Molecular Weight309.30 g/mol
Exact Mass309.14
IUPAC Namesodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
SMILESNc1nc2c(c(=O)[nH]1)NCN2CCC(CO)(CO)CO.[H-].[Na+]
InChIInChI=1S/C11H19N5O4.Na.H/c12-10-14-8-7(9(20)15-10)13-6-16(8)2-1-11(3-17,4-18)5-19;;/h13,17-19H,1-6H2,(H3,12,14,15,20);;/q;+1;-1
InChIKeyBMCHAPXNLHSQON-UHFFFAOYSA-N
XLogP-4.99
TPSA147.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.30
LogP ≤ 5-4.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride with MolForge

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Related Compounds

2-amino-3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 174877526
2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
CID 136623179
sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
CID 173319638
2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
CID 135668175
2-(2-amino-6-chloro-7,8-dihydropurin-9-yl)ethanol
CID 141333237
(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
CID 135724745
2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid
CID 87275096
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
CID 135678206
[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite
CID 174014372
2,5-diamino-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 135850741
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
CID 135678227
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
CID 135678226

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride?
The IUPAC name of sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride (CID 173346472) is sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride.
What is the SMILES notation for sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride?
The canonical SMILES for sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride is Nc1nc2c(c(=O)[nH]1)NCN2CCC(CO)(CO)CO.[H-].[Na+].
What is the InChIKey of sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride?
The InChIKey is BMCHAPXNLHSQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4.Na.H/c12-10-14-8-7(9(20)15-10)13-6-16(8)2-1-11(3-17,4-18)5-19;;/h13,17-19H,1-6H2,(H3,12,14,15,20);;/q;+1;-1.
What are the key properties of sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride?
sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride has a molecular weight of 309.30 g/mol, XLogP of -4.99, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride is sourced from PubChem (CID 173346472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).