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

C18H18N6O5 — CID 10318664

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol
SMILESCONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18N6O5/c1-28-23-16-13-17(22-12(21-16)6-5-10-4-2-3-7-19-10)24(9-20-13)18-15(27)14(26)11(8-25)29-18/h2-4,7,9,11,14-15,18,25-27H,8H2,1H3,(H,21,22,23)/t11-,14-,15-,18-/m1/s1
InChIKeyCMMXTSNUEHRJEY-XKLVTHTNSA-N
MW398.38 g/mol
LogP-0.79
Rot. Bonds4

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 10318664) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol
PubChem CID10318664
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol
SMILESCONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18N6O5/c1-28-23-16-13-17(22-12(21-16)6-5-10-4-2-3-7-19-10)24(9-20-13)18-15(27)14(26)11(8-25)29-18/h2-4,7,9,11,14-15,18,25-27H,8H2,1H3,(H,21,22,23)/t11-,14-,15-,18-/m1/s1
InChIKeyCMMXTSNUEHRJEY-XKLVTHTNSA-N
XLogP-0.79
TPSA147.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol (CID 10318664) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol is CONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is CMMXTSNUEHRJEY-XKLVTHTNSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-28-23-16-13-17(22-12(21-16)6-5-10-4-2-3-7-19-10)24(9-20-13)18-15(27)14(26)11(8-25)29-18/h2-4,7,9,11,14-15,18,25-27H,8H2,1H3,(H,21,22,23)/t11-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 398.38 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 10318664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).