methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate

C39H42N8O13 — CID 135384974

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2CN(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H42N8O13/c1-21(48)56-32-33(57-22(2)49)35(58-23(3)50)38(60-34(32)37(51)55-5)59-30-11-10-27(47(53)54)16-25(30)18-44(4)39(52)45-15-13-28-31(41-20-42-36(28)45)26-17-43-46(19-26)29(12-14-40)24-8-6-7-9-24/h10-11,13,15-17,19-20,24,29,32-35,38H,6-9,12,18H2,1-5H3/t29?,32-,33-,34-,35+,38+/m0/s1
InChIKeyUSGDAZVEFSTHPY-NZVSGHTDSA-N
MW830.81 g/mol
LogP4.02
Rot. Bonds13

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate (PubChem CID 135384974) has the molecular formula C39H42N8O13 and a molecular weight of 830.81 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate
PubChem CID135384974
Molecular FormulaC39H42N8O13
Molecular Weight830.81 g/mol
Exact Mass830.29
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2CN(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H42N8O13/c1-21(48)56-32-33(57-22(2)49)35(58-23(3)50)38(60-34(32)37(51)55-5)59-30-11-10-27(47(53)54)16-25(30)18-44(4)39(52)45-15-13-28-31(41-20-42-36(28)45)26-17-43-46(19-26)29(12-14-40)24-8-6-7-9-24/h10-11,13,15-17,19-20,24,29,32-35,38H,6-9,12,18H2,1-5H3/t29?,32-,33-,34-,35+,38+/m0/s1
InChIKeyUSGDAZVEFSTHPY-NZVSGHTDSA-N
XLogP4.02
TPSA259.43 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.81
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate (CID 135384974) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2CN(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is USGDAZVEFSTHPY-NZVSGHTDSA-N. The full InChI is InChI=1S/C39H42N8O13/c1-21(48)56-32-33(57-22(2)49)35(58-23(3)50)38(60-34(32)37(51)55-5)59-30-11-10-27(47(53)54)16-25(30)18-44(4)39(52)45-15-13-28-31(41-20-42-36(28)45)26-17-43-46(19-26)29(12-14-40)24-8-6-7-9-24/h10-11,13,15-17,19-20,24,29,32-35,38H,6-9,12,18H2,1-5H3/t29?,32-,33-,34-,35+,38+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 830.81 g/mol, XLogP of 4.02, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]methyl]-4-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135384974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).