1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate

C39H51N17O11 — CID 131726909

IUPAC1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(NC3CCCC3)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1.CNC(=O)c1cn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1
InChIInChI=1S/C20H26N8O6.C19H25N9O5/c1-2-33-19(32)11-7-28(26-25-11)20-23-16(22-10-5-3-4-6-10)13-17(24-20)27(9-21-13)18-15(31)14(30)12(8-29)34-18;1-20-17(32)10-6-28(26-25-10)19-23-15(22-9-4-2-3-5-9)12-16(24-19)27(8-21-12)18-14(31)13(30)11(7-29)33-18/h7,9-10,12,14-15,18,29-31H,2-6,8H2,1H3,(H,22,23,24);6,8-9,11,13-14,18,29-31H,2-5,7H2,1H3,(H,20,32)(H,22,23,24)/t12-,14-,15-,18?;11-,13-,14-,18-/m11/s1
InChIKeyPVVZDJZGDWHKOV-SOPBUSMBSA-N
MW933.94 g/mol
LogP-1.72
Rot. Bonds13

About 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate

1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate (PubChem CID 131726909) has the molecular formula C39H51N17O11 and a molecular weight of 933.94 g/mol. Its IUPAC name is 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Name1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
PubChem CID131726909
Molecular FormulaC39H51N17O11
Molecular Weight933.94 g/mol
Exact Mass933.40
IUPAC Name1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(NC3CCCC3)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1.CNC(=O)c1cn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1
InChIInChI=1S/C20H26N8O6.C19H25N9O5/c1-2-33-19(32)11-7-28(26-25-11)20-23-16(22-10-5-3-4-6-10)13-17(24-20)27(9-21-13)18-15(31)14(30)12(8-29)34-18;1-20-17(32)10-6-28(26-25-10)19-23-15(22-9-4-2-3-5-9)12-16(24-19)27(8-21-12)18-14(31)13(30)11(7-29)33-18/h7,9-10,12,14-15,18,29-31H,2-6,8H2,1H3,(H,22,23,24);6,8-9,11,13-14,18,29-31H,2-5,7H2,1H3,(H,20,32)(H,22,23,24)/t12-,14-,15-,18?;11-,13-,14-,18-/m11/s1
InChIKeyPVVZDJZGDWHKOV-SOPBUSMBSA-N
XLogP-1.72
TPSA367.92 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.94
LogP ≤ 5-1.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate with MolForge

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Related Compounds

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
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,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155369623
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
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate?
The IUPAC name of 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate (CID 131726909) is 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate.
What is the SMILES notation for 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate?
The canonical SMILES for 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2nc(NC3CCCC3)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1.CNC(=O)c1cn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1.
What is the InChIKey of 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate?
The InChIKey is PVVZDJZGDWHKOV-SOPBUSMBSA-N. The full InChI is InChI=1S/C20H26N8O6.C19H25N9O5/c1-2-33-19(32)11-7-28(26-25-11)20-23-16(22-10-5-3-4-6-10)13-17(24-20)27(9-21-13)18-15(31)14(30)12(8-29)34-18;1-20-17(32)10-6-28(26-25-10)19-23-15(22-9-4-2-3-5-9)12-16(24-19)27(8-21-12)18-14(31)13(30)11(7-29)33-18/h7,9-10,12,14-15,18,29-31H,2-6,8H2,1H3,(H,22,23,24);6,8-9,11,13-14,18,29-31H,2-5,7H2,1H3,(H,20,32)(H,22,23,24)/t12-,14-,15-,18?;11-,13-,14-,18-/m11/s1.
What are the key properties of 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate?
1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate has a molecular weight of 933.94 g/mol, XLogP of -1.72, 13 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 131726909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).