ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

C23H25N7O6 — CID 11978420

IUPACethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(NCc3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C23H25N7O6/c1-2-35-22(34)14-9-26-30(10-14)23-27-19(24-8-13-6-4-3-5-7-13)16-20(28-23)29(12-25-16)21-18(33)17(32)15(11-31)36-21/h3-7,9-10,12,15,17-18,21,31-33H,2,8,11H2,1H3,(H,24,27,28)/t15-,17-,18-,21-/m1/s1
InChIKeyDHZQKCYALVWGJR-QTQZEZTPSA-N
MW495.50 g/mol
LogP0.41
Rot. Bonds8

About ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate (PubChem CID 11978420) has the molecular formula C23H25N7O6 and a molecular weight of 495.50 g/mol. Its IUPAC name is ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
PubChem CID11978420
Molecular FormulaC23H25N7O6
Molecular Weight495.50 g/mol
Exact Mass495.19
IUPAC Nameethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(NCc3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C23H25N7O6/c1-2-35-22(34)14-9-26-30(10-14)23-27-19(24-8-13-6-4-3-5-7-13)16-20(28-23)29(12-25-16)21-18(33)17(32)15(11-31)36-21/h3-7,9-10,12,15,17-18,21,31-33H,2,8,11H2,1H3,(H,24,27,28)/t15-,17-,18-,21-/m1/s1
InChIKeyDHZQKCYALVWGJR-QTQZEZTPSA-N
XLogP0.41
TPSA169.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

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
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(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
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007
1-[6-amino-9-[(3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
CID 59408597
1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methane
CID 158718031
1-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;hydrate
CID 171714162
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-[(4-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 59108295
ethyl 3-[1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]prop-2-enoate
CID 91219451
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of 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) is ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(NCc3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.
What is the InChIKey of ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
The InChIKey is DHZQKCYALVWGJR-QTQZEZTPSA-N. The full InChI is InChI=1S/C23H25N7O6/c1-2-35-22(34)14-9-26-30(10-14)23-27-19(24-8-13-6-4-3-5-7-13)16-20(28-23)29(12-25-16)21-18(33)17(32)15(11-31)36-21/h3-7,9-10,12,15,17-18,21,31-33H,2,8,11H2,1H3,(H,24,27,28)/t15-,17-,18-,21-/m1/s1.
What are the key properties of ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 11978420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).