2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C12H16N4O7 — CID 135599152

IUPAC2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]c(C(O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O7/c17-1-4(19)9-14-10-6(11(22)15-9)13-3-16(10)12-8(21)7(20)5(2-18)23-12/h3-5,7-8,12,17-21H,1-2H2,(H,14,15,22)/t4?,5-,7-,8-,12-/m1/s1
InChIKeyAEWOUGLZUVZUGF-IEJLNPMYSA-N
MW328.28 g/mol
LogP-3.24
Rot. Bonds4

About 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135599152) has the molecular formula C12H16N4O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135599152
Molecular FormulaC12H16N4O7
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Name2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]c(C(O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O7/c17-1-4(19)9-14-10-6(11(22)15-9)13-3-16(10)12-8(21)7(20)5(2-18)23-12/h3-5,7-8,12,17-21H,1-2H2,(H,14,15,22)/t4?,5-,7-,8-,12-/m1/s1
InChIKeyAEWOUGLZUVZUGF-IEJLNPMYSA-N
XLogP-3.24
TPSA173.95 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
CID 136713997
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 155167010

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135599152) is 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is O=c1[nH]c(C(O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is AEWOUGLZUVZUGF-IEJLNPMYSA-N. The full InChI is InChI=1S/C12H16N4O7/c17-1-4(19)9-14-10-6(11(22)15-9)13-3-16(10)12-8(21)7(20)5(2-18)23-12/h3-5,7-8,12,17-21H,1-2H2,(H,14,15,22)/t4?,5-,7-,8-,12-/m1/s1.
What are the key properties of 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 328.28 g/mol, XLogP of -3.24, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135599152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).