(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol

C9H11N5O4 — CID 10106291

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2nnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H11N5O4/c15-2-5-6(16)7(17)9(18-5)14-8-4(12-13-14)1-10-3-11-8/h1,3,5-7,9,15-17H,2H2/t5-,6-,7-,9-/m1/s1
InChIKeyXOUCEKYAMMLQRC-JXOAFFINSA-N
MW253.22 g/mol
LogP-2.17
Rot. Bonds2

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol (PubChem CID 10106291) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol
PubChem CID10106291
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2nnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H11N5O4/c15-2-5-6(16)7(17)9(18-5)14-8-4(12-13-14)1-10-3-11-8/h1,3,5-7,9,15-17H,2H2/t5-,6-,7-,9-/m1/s1
InChIKeyXOUCEKYAMMLQRC-JXOAFFINSA-N
XLogP-2.17
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol (CID 10106291) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2nnc3cncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol?
The InChIKey is XOUCEKYAMMLQRC-JXOAFFINSA-N. The full InChI is InChI=1S/C9H11N5O4/c15-2-5-6(16)7(17)9(18-5)14-8-4(12-13-14)1-10-3-11-8/h1,3,5-7,9,15-17H,2H2/t5-,6-,7-,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol has a molecular weight of 253.22 g/mol, XLogP of -2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(triazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol is sourced from PubChem (CID 10106291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).