methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate

C27H30N8O8 — CID 69287493

IUPACmethyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C27H30N8O8/c1-41-27(40)14-4-2-13(3-5-14)8-28-25(39)16-9-30-34-18(16)22-32-23(31-15-6-7-42-11-15)19-24(33-22)35(12-29-19)26-21(38)20(37)17(10-36)43-26/h2-5,9,12,15,17,20-21,26,36-38H,6-8,10-11H2,1H3,(H,28,39)(H,30,34)(H,31,32,33)/t15-,17-,20-,21-,26-/m1/s1
InChIKeyVIOMYURGPGJFAK-GULZFUJHSA-N
MW594.59 g/mol
LogP-0.25
Rot. Bonds9

About methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate

methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate (PubChem CID 69287493) has the molecular formula C27H30N8O8 and a molecular weight of 594.59 g/mol. Its IUPAC name is methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate
PubChem CID69287493
Molecular FormulaC27H30N8O8
Molecular Weight594.59 g/mol
Exact Mass594.22
IUPAC Namemethyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C27H30N8O8/c1-41-27(40)14-4-2-13(3-5-14)8-28-25(39)16-9-30-34-18(16)22-32-23(31-15-6-7-42-11-15)19-24(33-22)35(12-29-19)26-21(38)20(37)17(10-36)43-26/h2-5,9,12,15,17,20-21,26,36-38H,6-8,10-11H2,1H3,(H,28,39)(H,30,34)(H,31,32,33)/t15-,17-,20-,21-,26-/m1/s1
InChIKeyVIOMYURGPGJFAK-GULZFUJHSA-N
XLogP-0.25
TPSA218.86 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 68851577
N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide
CID 87767360
5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 69287634
N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide
CID 87600048
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide
CID 91379859
5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide
CID 142034865
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
CID 69324896
1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide
CID 87767359
4-[[6-(cyclopentylamino)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid
CID 87201702
4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid
CID 42614054

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate (CID 69287493) is methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1.
What is the InChIKey of methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate?
The InChIKey is VIOMYURGPGJFAK-GULZFUJHSA-N. The full InChI is InChI=1S/C27H30N8O8/c1-41-27(40)14-4-2-13(3-5-14)8-28-25(39)16-9-30-34-18(16)22-32-23(31-15-6-7-42-11-15)19-24(33-22)35(12-29-19)26-21(38)20(37)17(10-36)43-26/h2-5,9,12,15,17,20-21,26,36-38H,6-8,10-11H2,1H3,(H,28,39)(H,30,34)(H,31,32,33)/t15-,17-,20-,21-,26-/m1/s1.
What are the key properties of methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate has a molecular weight of 594.59 g/mol, XLogP of -0.25, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]-1H-pyrazole-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 69287493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).