(3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol

C14H20N6O4 — CID 57105902

IUPAC(3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol
SMILESOC[C@H]1OC(N2CCNCC2)(n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N6O4/c21-6-10-11(22)12(23)14(24-10,19-3-1-15-2-4-19)20-8-18-9-5-16-7-17-13(9)20/h5,7-8,10-12,15,21-23H,1-4,6H2/t10-,11-,12-,14?/m1/s1
InChIKeyCQXPJLQAOVRCFE-ZXRVKKJVSA-N
MW336.35 g/mol
LogP-2.55
Rot. Bonds3

About (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol

(3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol (PubChem CID 57105902) has the molecular formula C14H20N6O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol
PubChem CID57105902
Molecular FormulaC14H20N6O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name(3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol
SMILESOC[C@H]1OC(N2CCNCC2)(n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N6O4/c21-6-10-11(22)12(23)14(24-10,19-3-1-15-2-4-19)20-8-18-9-5-16-7-17-13(9)20/h5,7-8,10-12,15,21-23H,1-4,6H2/t10-,11-,12-,14?/m1/s1
InChIKeyCQXPJLQAOVRCFE-ZXRVKKJVSA-N
XLogP-2.55
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-2.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol (CID 57105902) is (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol is OC[C@H]1OC(N2CCNCC2)(n2cnc3cncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol?
The InChIKey is CQXPJLQAOVRCFE-ZXRVKKJVSA-N. The full InChI is InChI=1S/C14H20N6O4/c21-6-10-11(22)12(23)14(24-10,19-3-1-15-2-4-19)20-8-18-9-5-16-7-17-13(9)20/h5,7-8,10-12,15,21-23H,1-4,6H2/t10-,11-,12-,14?/m1/s1.
What are the key properties of (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol?
(3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol has a molecular weight of 336.35 g/mol, XLogP of -2.55, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-(hydroxymethyl)-2-piperazin-1-yl-2-purin-9-yloxolane-3,4-diol is sourced from PubChem (CID 57105902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).