[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate

C40H47N9O10 — CID 158985781

IUPAC[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCC(NC(=O)OCc4ccc(OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c([N+](=O)[O-])c4)CC3)nc21
InChIInChI=1S/C40H47N9O10/c1-22(2)48-21-43-32-36(42-18-23-6-9-25(10-7-23)28-5-3-4-16-41-28)46-39(47-37(32)48)44-26-11-13-27(14-12-26)45-40(54)57-20-24-8-15-30(29(17-24)49(55)56)58-38-35(53)34(52)33(51)31(19-50)59-38/h3-10,15-17,21-22,26-27,31,33-35,38,50-53H,11-14,18-20H2,1-2H3,(H,45,54)(H2,42,44,46,47)/t26?,27?,31-,33+,34+,35-,38?/m1/s1
InChIKeyWMVXTBKRODVECE-NPQBXJDNSA-N
MW813.87 g/mol
LogP3.82
Rot. Bonds14

About [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate

[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 158985781) has the molecular formula C40H47N9O10 and a molecular weight of 813.87 g/mol. Its IUPAC name is [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate
PubChem CID158985781
Molecular FormulaC40H47N9O10
Molecular Weight813.87 g/mol
Exact Mass813.34
IUPAC Name[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCC(NC(=O)OCc4ccc(OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c([N+](=O)[O-])c4)CC3)nc21
InChIInChI=1S/C40H47N9O10/c1-22(2)48-21-43-32-36(42-18-23-6-9-25(10-7-23)28-5-3-4-16-41-28)46-39(47-37(32)48)44-26-11-13-27(14-12-26)45-40(54)57-20-24-8-15-30(29(17-24)49(55)56)58-38-35(53)34(52)33(51)31(19-50)59-38/h3-10,15-17,21-22,26-27,31,33-35,38,50-53H,11-14,18-20H2,1-2H3,(H,45,54)(H2,42,44,46,47)/t26?,27?,31-,33+,34+,35-,38?/m1/s1
InChIKeyWMVXTBKRODVECE-NPQBXJDNSA-N
XLogP3.82
TPSA261.40 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.87
LogP ≤ 53.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443
N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20609916
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
CID 11366241
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11366240
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate (CID 158985781) is [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCC(NC(=O)OCc4ccc(OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c([N+](=O)[O-])c4)CC3)nc21.
What is the InChIKey of [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is WMVXTBKRODVECE-NPQBXJDNSA-N. The full InChI is InChI=1S/C40H47N9O10/c1-22(2)48-21-43-32-36(42-18-23-6-9-25(10-7-23)28-5-3-4-16-41-28)46-39(47-37(32)48)44-26-11-13-27(14-12-26)45-40(54)57-20-24-8-15-30(29(17-24)49(55)56)58-38-35(53)34(52)33(51)31(19-50)59-38/h3-10,15-17,21-22,26-27,31,33-35,38,50-53H,11-14,18-20H2,1-2H3,(H,45,54)(H2,42,44,46,47)/t26?,27?,31-,33+,34+,35-,38?/m1/s1.
What are the key properties of [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate?
[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 813.87 g/mol, XLogP of 3.82, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158985781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).