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

C10H14N4O5 — CID 124794322

IUPAC(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
SMILESO=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-8,10,15-17H,1H2,(H,11,12,18)/t4-,5+,6-,7+,8+,10-/m1/s1
InChIKeyREAFDQSBEQBZSJ-IJCMWECSSA-N
MW270.25 g/mol
LogP-3.38
Rot. Bonds2

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

(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one (PubChem CID 124794322) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
PubChem CID124794322
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
SMILESO=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-8,10,15-17H,1H2,(H,11,12,18)/t4-,5+,6-,7+,8+,10-/m1/s1
InChIKeyREAFDQSBEQBZSJ-IJCMWECSSA-N
XLogP-3.38
TPSA126.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-3.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
CID 166776153
(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 149021880
(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11254204
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 10130943
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 3006944
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 22214815
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
The IUPAC name of (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one (CID 124794322) is (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one is O=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
The InChIKey is REAFDQSBEQBZSJ-IJCMWECSSA-N. The full InChI is InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-8,10,15-17H,1H2,(H,11,12,18)/t4-,5+,6-,7+,8+,10-/m1/s1.
What are the key properties of (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one?
(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one has a molecular weight of 270.25 g/mol, XLogP of -3.38, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 124794322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).