(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C22H31N7O4 — CID 71000005

IUPAC(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2cnn(CCCC3CCCCC3)c2)nc2c1ncn2C1OC(CO)C(O)[C@H]1O
InChIInChI=1S/C22H31N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h9-10,12-13,15,17-18,22,30-32H,1-8,11H2,(H2,23,26,27)/t15?,17?,18-,22?/m1/s1
InChIKeyLFHIQESWUFPNSZ-CEACBVJHSA-N
MW457.54 g/mol
LogP1.24
Rot. Bonds7

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

(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 71000005) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID71000005
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC Name(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2cnn(CCCC3CCCCC3)c2)nc2c1ncn2C1OC(CO)C(O)[C@H]1O
InChIInChI=1S/C22H31N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h9-10,12-13,15,17-18,22,30-32H,1-8,11H2,(H2,23,26,27)/t15?,17?,18-,22?/m1/s1
InChIKeyLFHIQESWUFPNSZ-CEACBVJHSA-N
XLogP1.24
TPSA157.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 51.24
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
(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70910700
(3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71000011
2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874471
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250
(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-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
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
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 71000005) is (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(-c2cnn(CCCC3CCCCC3)c2)nc2c1ncn2C1OC(CO)C(O)[C@H]1O.
What is the InChIKey of (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LFHIQESWUFPNSZ-CEACBVJHSA-N. The full InChI is InChI=1S/C22H31N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h9-10,12-13,15,17-18,22,30-32H,1-8,11H2,(H2,23,26,27)/t15?,17?,18-,22?/m1/s1.
What are the key properties of (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 457.54 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71000005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).