2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one

C10H12N4O5 — CID 137224685

IUPAC2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(C2OC[C@@H](O)[C@H](O)[C@H]2O)nc2nc[nH]c12
InChIInChI=1S/C10H12N4O5/c15-3-1-19-7(6(17)5(3)16)9-13-8-4(10(18)14-9)11-2-12-8/h2-3,5-7,15-17H,1H2,(H2,11,12,13,14,18)/t3-,5+,6-,7?/m1/s1
InChIKeyCAWUCEKLOMYXCU-KUVHAVBOSA-N
MW268.23 g/mol
LogP-2.20
Rot. Bonds1

About 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one

2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one (PubChem CID 137224685) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one
PubChem CID137224685
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(C2OC[C@@H](O)[C@H](O)[C@H]2O)nc2nc[nH]c12
InChIInChI=1S/C10H12N4O5/c15-3-1-19-7(6(17)5(3)16)9-13-8-4(10(18)14-9)11-2-12-8/h2-3,5-7,15-17H,1H2,(H2,11,12,13,14,18)/t3-,5+,6-,7?/m1/s1
InChIKeyCAWUCEKLOMYXCU-KUVHAVBOSA-N
XLogP-2.20
TPSA144.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-2.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
CID 173317986
(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol
CID 90470778
CID 135997841
CID 135997841
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-methyl-1,7-dihydropurin-6-one
CID 135449674
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
sodium 6-oxo-1,7-dihydropurine-2-thiolate
CID 135547004
2-(oxolan-2-ylamino)-1,7-dihydropurin-6-one
CID 139843153
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one (CID 137224685) is 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one is O=c1[nH]c(C2OC[C@@H](O)[C@H](O)[C@H]2O)nc2nc[nH]c12.
What is the InChIKey of 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one?
The InChIKey is CAWUCEKLOMYXCU-KUVHAVBOSA-N. The full InChI is InChI=1S/C10H12N4O5/c15-3-1-19-7(6(17)5(3)16)9-13-8-4(10(18)14-9)11-2-12-8/h2-3,5-7,15-17H,1H2,(H2,11,12,13,14,18)/t3-,5+,6-,7?/m1/s1.
What are the key properties of 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one?
2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one has a molecular weight of 268.23 g/mol, XLogP of -2.20, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 137224685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).