(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C15H16N6O4 — CID 121486926

IUPAC(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H16N6O4/c16-12-9-14(20-13(19-12)7-3-1-2-4-17-7)21(6-18-9)15-11(24)10(23)8(5-22)25-15/h1-4,6,8,10-11,15,22-24H,5H2,(H2,16,19,20)/t8-,10-,11-,15-/m1/s1
InChIKeyOKWHSQLHERBIIV-ORXWAGORSA-N
MW344.33 g/mol
LogP-0.92
Rot. Bonds3

About (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 121486926) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID121486926
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H16N6O4/c16-12-9-14(20-13(19-12)7-3-1-2-4-17-7)21(6-18-9)15-11(24)10(23)8(5-22)25-15/h1-4,6,8,10-11,15,22-24H,5H2,(H2,16,19,20)/t8-,10-,11-,15-/m1/s1
InChIKeyOKWHSQLHERBIIV-ORXWAGORSA-N
XLogP-0.92
TPSA152.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154121086
(2R,3R,4S,5R)-2-[6-amino-2-(furan-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486885
(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
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
[4-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonyl]phenyl]-phenylmethanone
CID 91086762
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
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,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 121486926) is (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(-c2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OKWHSQLHERBIIV-ORXWAGORSA-N. The full InChI is InChI=1S/C15H16N6O4/c16-12-9-14(20-13(19-12)7-3-1-2-4-17-7)21(6-18-9)15-11(24)10(23)8(5-22)25-15/h1-4,6,8,10-11,15,22-24H,5H2,(H2,16,19,20)/t8-,10-,11-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 344.33 g/mol, XLogP of -0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 121486926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).