(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C12H16N4O6 — CID 11623772

IUPAC(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCc1nc(CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H16N4O6/c17-1-5-8-11(15-7(3-19)14-5)16(4-13-8)12-10(21)9(20)6(2-18)22-12/h4,6,9-10,12,17-21H,1-3H2/t6-,9-,10-,12-/m1/s1
InChIKeyKPERMXQPFQQFRQ-XYHAGOFUSA-N
MW312.28 g/mol
LogP-2.58
Rot. Bonds4

About (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11623772) has the molecular formula C12H16N4O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11623772
Molecular FormulaC12H16N4O6
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCc1nc(CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H16N4O6/c17-1-5-8-11(15-7(3-19)14-5)16(4-13-8)12-10(21)9(20)6(2-18)22-12/h4,6,9-10,12,17-21H,1-3H2/t6-,9-,10-,12-/m1/s1
InChIKeyKPERMXQPFQQFRQ-XYHAGOFUSA-N
XLogP-2.58
TPSA153.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11623772) is (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OCc1nc(CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KPERMXQPFQQFRQ-XYHAGOFUSA-N. The full InChI is InChI=1S/C12H16N4O6/c17-1-5-8-11(15-7(3-19)14-5)16(4-13-8)12-10(21)9(20)6(2-18)22-12/h4,6,9-10,12,17-21H,1-3H2/t6-,9-,10-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 312.28 g/mol, XLogP of -2.58, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11623772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).