N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide

C33H34N8O6 — CID 11017659

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H34N8O6/c42-28-26(17-35-32(44)21-11-12-24(25(15-21)41(45)46)39-13-4-1-5-14-39)47-33(29(28)43)40-19-38-27-30(36-18-37-31(27)40)34-16-22-9-6-8-20-7-2-3-10-23(20)22/h2-3,6-12,15,18-19,26,28-29,33,42-43H,1,4-5,13-14,16-17H2,(H,35,44)(H,34,36,37)/t26-,28-,29-,33-/m1/s1
InChIKeyCGRSIHGUUANCCR-QBVBFOPXSA-N
MW638.69 g/mol
LogP3.54
Rot. Bonds9

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 11017659) has the molecular formula C33H34N8O6 and a molecular weight of 638.69 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID11017659
Molecular FormulaC33H34N8O6
Molecular Weight638.69 g/mol
Exact Mass638.26
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H34N8O6/c42-28-26(17-35-32(44)21-11-12-24(25(15-21)41(45)46)39-13-4-1-5-14-39)47-33(29(28)43)40-19-38-27-30(36-18-37-31(27)40)34-16-22-9-6-8-20-7-2-3-10-23(20)22/h2-3,6-12,15,18-19,26,28-29,33,42-43H,1,4-5,13-14,16-17H2,(H,35,44)(H,34,36,37)/t26-,28-,29-,33-/m1/s1
InChIKeyCGRSIHGUUANCCR-QBVBFOPXSA-N
XLogP3.54
TPSA180.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide
CID 11734889
4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide
CID 10393959
4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
CID 11071465
N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 3250246
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 89211978
(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876378
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
[(2R,3S,4R,5R)-5-[6-[(3-chloro-2-hydroxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253822
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 59875466

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 11017659) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is CGRSIHGUUANCCR-QBVBFOPXSA-N. The full InChI is InChI=1S/C33H34N8O6/c42-28-26(17-35-32(44)21-11-12-24(25(15-21)41(45)46)39-13-4-1-5-14-39)47-33(29(28)43)40-19-38-27-30(36-18-37-31(27)40)34-16-22-9-6-8-20-7-2-3-10-23(20)22/h2-3,6-12,15,18-19,26,28-29,33,42-43H,1,4-5,13-14,16-17H2,(H,35,44)(H,34,36,37)/t26-,28-,29-,33-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 638.69 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 11017659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).