(3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol

C11H14N4O5 — CID 56616479

IUPAC(3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol
SMILESOC[C@H]1OC(CO)(n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c16-2-7-8(18)9(19)11(3-17,20-7)15-5-14-6-1-12-4-13-10(6)15/h1,4-5,7-9,16-19H,2-3H2/t7-,8-,9-,11?/m1/s1
InChIKeySVTOKYWTEUCEJX-YIPHXTPMSA-N
MW282.26 g/mol
LogP-2.42
Rot. Bonds3

About (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol

(3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol (PubChem CID 56616479) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol
PubChem CID56616479
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol
SMILESOC[C@H]1OC(CO)(n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c16-2-7-8(18)9(19)11(3-17,20-7)15-5-14-6-1-12-4-13-10(6)15/h1,4-5,7-9,16-19H,2-3H2/t7-,8-,9-,11?/m1/s1
InChIKeySVTOKYWTEUCEJX-YIPHXTPMSA-N
XLogP-2.42
TPSA133.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4S,5R)-3-amino-5-(hydroxymethyl)-2-purin-9-yloxolane-2,4-diol
CID 90718086
(3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol
CID 57105902
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141398371
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,3R,4S,5R)-2-(8-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102318068
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154429547

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol (CID 56616479) is (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol is OC[C@H]1OC(CO)(n2cnc3cncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol?
The InChIKey is SVTOKYWTEUCEJX-YIPHXTPMSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-2-7-8(18)9(19)11(3-17,20-7)15-5-14-6-1-12-4-13-10(6)15/h1,4-5,7-9,16-19H,2-3H2/t7-,8-,9-,11?/m1/s1.
What are the key properties of (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol?
(3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol has a molecular weight of 282.26 g/mol, XLogP of -2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2,5-bis(hydroxymethyl)-2-purin-9-yloxolane-3,4-diol is sourced from PubChem (CID 56616479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).