9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

C10H12N4O6 — CID 171699514

IUPAC9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3?,5?,6-,9?/m0/s1
InChIKeyUBORTCNDUKBEOP-NWPBTAPWSA-N
MW284.23 g/mol
LogP-2.98
Rot. Bonds2

About 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione (PubChem CID 171699514) has the molecular formula C10H12N4O6 and a molecular weight of 284.23 g/mol. Its IUPAC name is 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
PubChem CID171699514
Molecular FormulaC10H12N4O6
Molecular Weight284.23 g/mol
Exact Mass284.08
IUPAC Name9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3?,5?,6-,9?/m0/s1
InChIKeyUBORTCNDUKBEOP-NWPBTAPWSA-N
XLogP-2.98
TPSA153.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-2.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CID 22508218
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;2-hydroxyethyl(trimethyl)azanium
CID 174274161
benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 174549240
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 10266795
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-2,6-dione
CID 66649260
9-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 57169553
[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174819933
2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 70526207
(2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 175265142
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-purine-2,6-dione
CID 5319815
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 173043436
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331

Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
The IUPAC name of 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione (CID 171699514) is 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione.
What is the SMILES notation for 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
The canonical SMILES for 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione is O=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)[C@@H]3O)c2[nH]1.
What is the InChIKey of 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
The InChIKey is UBORTCNDUKBEOP-NWPBTAPWSA-N. The full InChI is InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3?,5?,6-,9?/m0/s1.
What are the key properties of 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione has a molecular weight of 284.23 g/mol, XLogP of -2.98, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione is sourced from PubChem (CID 171699514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).