9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione

C10H12N4O7 — CID 133145240

IUPAC9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m0/s1
InChIKeyXRFDFDQNRIGZOW-SFOZADRHSA-N
MW300.23 g/mol
LogP-3.68
Rot. Bonds2

About 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione

9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione (PubChem CID 133145240) has the molecular formula C10H12N4O7 and a molecular weight of 300.23 g/mol. Its IUPAC name is 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione
PubChem CID133145240
Molecular FormulaC10H12N4O7
Molecular Weight300.23 g/mol
Exact Mass300.07
IUPAC Name9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m0/s1
InChIKeyXRFDFDQNRIGZOW-SFOZADRHSA-N
XLogP-3.68
TPSA173.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.23
LogP ≤ 5-3.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate
CID 177270425
9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 171699514
6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 100925599
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CID 22508218
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-4-carbaldehyde
CID 25026900
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
CID 23423401
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbaldehyde
CID 59223240
6-azido-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 16666486
3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione?
The IUPAC name of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione (CID 133145240) is 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione.
What is the SMILES notation for 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione?
The canonical SMILES for 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione is O=c1[nH]c(=O)c2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1.
What is the InChIKey of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione?
The InChIKey is XRFDFDQNRIGZOW-SFOZADRHSA-N. The full InChI is InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m0/s1.
What are the key properties of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione?
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione has a molecular weight of 300.23 g/mol, XLogP of -3.68, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione is sourced from PubChem (CID 133145240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).