9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one

C12H19N5O5 — CID 137148777

IUPAC9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
SMILESCNc1nc2c(ncn2[C@@H](CO)O[C@H](CO)[C@@H](C)O)c(=O)[nH]1
InChIInChI=1S/C12H19N5O5/c1-6(20)7(3-18)22-8(4-19)17-5-14-9-10(17)15-12(13-2)16-11(9)21/h5-8,18-20H,3-4H2,1-2H3,(H2,13,15,16,21)/t6-,7-,8-/m1/s1
InChIKeyHZCPOHPLZPVYPA-BWZBUEFSSA-N
MW313.31 g/mol
LogP-1.59
Rot. Bonds7

About 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one

9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one (PubChem CID 137148777) has the molecular formula C12H19N5O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
PubChem CID137148777
Molecular FormulaC12H19N5O5
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Name9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
SMILESCNc1nc2c(ncn2[C@@H](CO)O[C@H](CO)[C@@H](C)O)c(=O)[nH]1
InChIInChI=1S/C12H19N5O5/c1-6(20)7(3-18)22-8(4-19)17-5-14-9-10(17)15-12(13-2)16-11(9)21/h5-8,18-20H,3-4H2,1-2H3,(H2,13,15,16,21)/t6-,7-,8-/m1/s1
InChIKeyHZCPOHPLZPVYPA-BWZBUEFSSA-N
XLogP-1.59
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one with MolForge

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Related Compounds

(2R,3R)-2-[(1R)-1-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-hydroxyethoxy]butane-1,3-diol
CID 90191161
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
CID 135829676
[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium
CID 137208791
9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one
CID 162406854
[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
CID 137148831
9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
CID 158648673
[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
CID 167444418
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
CID 136627844
2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol
CID 144766943
4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one
CID 90124703
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864

Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one?
The IUPAC name of 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one (CID 137148777) is 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one is CNc1nc2c(ncn2[C@@H](CO)O[C@H](CO)[C@@H](C)O)c(=O)[nH]1.
What is the InChIKey of 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one?
The InChIKey is HZCPOHPLZPVYPA-BWZBUEFSSA-N. The full InChI is InChI=1S/C12H19N5O5/c1-6(20)7(3-18)22-8(4-19)17-5-14-9-10(17)15-12(13-2)16-11(9)21/h5-8,18-20H,3-4H2,1-2H3,(H2,13,15,16,21)/t6-,7-,8-/m1/s1.
What are the key properties of 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one?
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one has a molecular weight of 313.31 g/mol, XLogP of -1.59, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one is sourced from PubChem (CID 137148777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).