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

C23H27N7O5 — CID 10116745

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol
SMILESCCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H27N7O5/c1-3-8-24-20-17-21(29(12-25-17)22-19(33)18(32)16(11-31)35-22)28-23(27-20)30-10-14(9-26-30)13-4-6-15(34-2)7-5-13/h4-7,9-10,12,16,18-19,22,31-33H,3,8,11H2,1-2H3,(H,24,27,28)/t16-,18-,19-,22-/m1/s1
InChIKeyFQJZIIJRMRFRLT-WGQQHEPDSA-N
MW481.51 g/mol
LogP1.12
Rot. Bonds8

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 10116745) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID10116745
Molecular FormulaC23H27N7O5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol
SMILESCCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H27N7O5/c1-3-8-24-20-17-21(29(12-25-17)22-19(33)18(32)16(11-31)35-22)28-23(27-20)30-10-14(9-26-30)13-4-6-15(34-2)7-5-13/h4-7,9-10,12,16,18-19,22,31-33H,3,8,11H2,1-2H3,(H,24,27,28)/t16-,18-,19-,22-/m1/s1
InChIKeyFQJZIIJRMRFRLT-WGQQHEPDSA-N
XLogP1.12
TPSA152.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10669579
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid
CID 87601750
(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
1-[6-amino-9-[(3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
CID 59408597
6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 68850734
4-chloro-N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]pyrazol-4-yl]benzamide
CID 90722972

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol (CID 10116745) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol is CCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)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-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is FQJZIIJRMRFRLT-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-3-8-24-20-17-21(29(12-25-17)22-19(33)18(32)16(11-31)35-22)28-23(27-20)30-10-14(9-26-30)13-4-6-15(34-2)7-5-13/h4-7,9-10,12,16,18-19,22,31-33H,3,8,11H2,1-2H3,(H,24,27,28)/t16-,18-,19-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 481.51 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 10116745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).