7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one

C11H14N4O5 — CID 135625319

IUPAC7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H](O)[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-9-5(15)10(19)13-2-12-9/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6-,7+,8-,11-/m0/s1
InChIKeyDQHCWWAARZMHKW-UBJKSCQCSA-N
MW282.26 g/mol
LogP-1.88
Rot. Bonds2

About 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one

7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135625319) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID135625319
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H](O)[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-9-5(15)10(19)13-2-12-9/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6-,7+,8-,11-/m0/s1
InChIKeyDQHCWWAARZMHKW-UBJKSCQCSA-N
XLogP-1.88
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one (CID 135625319) is 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one is C[C@H](O)[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is DQHCWWAARZMHKW-UBJKSCQCSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-9-5(15)10(19)13-2-12-9/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6-,7+,8-,11-/m0/s1.
What are the key properties of 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one?
7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 282.26 g/mol, XLogP of -1.88, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135625319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).