(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H21N7O4 — CID 70910700

IUPAC(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1OC(CO)[C@@H](O)C1O
InChIInChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13?,15-,16?,20?/m1/s1
InChIKeyAMAIHVYPJNVOIU-VQEPTGPOSA-N
MW423.43 g/mol
LogP-0.07
Rot. Bonds5

About (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70910700) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70910700
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1OC(CO)[C@@H](O)C1O
InChIInChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13?,15-,16?,20?/m1/s1
InChIKeyAMAIHVYPJNVOIU-VQEPTGPOSA-N
XLogP-0.07
TPSA157.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408595
(3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71000011
(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71000005
(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
(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486926
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
(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
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70910700) is (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1OC(CO)[C@@H](O)C1O.
What is the InChIKey of (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is AMAIHVYPJNVOIU-VQEPTGPOSA-N. The full InChI is InChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13?,15-,16?,20?/m1/s1.
What are the key properties of (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 423.43 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70910700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).