(2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol

C13H15N7O4 — CID 173133345

IUPAC(2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol
SMILESNc1nc(-n2cccn2)nc2c1ncn2[C@]1(O)O[C@@H](CO)C[C@H]1O
InChIInChI=1S/C13H15N7O4/c14-10-9-11(18-12(17-10)20-3-1-2-16-20)19(6-15-9)13(23)8(22)4-7(5-21)24-13/h1-3,6-8,21-23H,4-5H2,(H2,14,17,18)/t7-,8-,13-/m1/s1
InChIKeyHWVZFCLZIDCWGB-OTPXZMOZSA-N
MW333.31 g/mol
LogP-1.66
Rot. Bonds3

About (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol

(2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol (PubChem CID 173133345) has the molecular formula C13H15N7O4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol.

Molecular Properties

Compound Name(2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol
PubChem CID173133345
Molecular FormulaC13H15N7O4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol
SMILESNc1nc(-n2cccn2)nc2c1ncn2[C@]1(O)O[C@@H](CO)C[C@H]1O
InChIInChI=1S/C13H15N7O4/c14-10-9-11(18-12(17-10)20-3-1-2-16-20)19(6-15-9)13(23)8(22)4-7(5-21)24-13/h1-3,6-8,21-23H,4-5H2,(H2,14,17,18)/t7-,8-,13-/m1/s1
InChIKeyHWVZFCLZIDCWGB-OTPXZMOZSA-N
XLogP-1.66
TPSA157.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol?
The IUPAC name of (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol (CID 173133345) is (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol.
What is the SMILES notation for (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol?
The canonical SMILES for (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol is Nc1nc(-n2cccn2)nc2c1ncn2[C@]1(O)O[C@@H](CO)C[C@H]1O.
What is the InChIKey of (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol?
The InChIKey is HWVZFCLZIDCWGB-OTPXZMOZSA-N. The full InChI is InChI=1S/C13H15N7O4/c14-10-9-11(18-12(17-10)20-3-1-2-16-20)19(6-15-9)13(23)8(22)4-7(5-21)24-13/h1-3,6-8,21-23H,4-5H2,(H2,14,17,18)/t7-,8-,13-/m1/s1.
What are the key properties of (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol?
(2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol has a molecular weight of 333.31 g/mol, XLogP of -1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol is sourced from PubChem (CID 173133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).