N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide

C31H29N7O6 — CID 10952106

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide
SMILESC[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H29N7O6/c1-18(19-11-13-23(14-12-19)38(42)43)35-28-26-29(33-16-32-28)37(17-34-26)31-25(27(40)24(15-39)44-31)36-30(41)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-14,16-18,24-25,27,31,39-40H,15H2,1H3,(H,36,41)(H,32,33,35)/t18-,24-,25-,27-,31-/m1/s1
InChIKeyDKIBOLBFLDFFNC-IHPJMDQESA-N
MW595.62 g/mol
LogP3.62
Rot. Bonds9

About N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide (PubChem CID 10952106) has the molecular formula C31H29N7O6 and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide
PubChem CID10952106
Molecular FormulaC31H29N7O6
Molecular Weight595.62 g/mol
Exact Mass595.22
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide
SMILESC[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H29N7O6/c1-18(19-11-13-23(14-12-19)38(42)43)35-28-26-29(33-16-32-28)37(17-34-26)31-25(27(40)24(15-39)44-31)36-30(41)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-14,16-18,24-25,27,31,39-40H,15H2,1H3,(H,36,41)(H,32,33,35)/t18-,24-,25-,27-,31-/m1/s1
InChIKeyDKIBOLBFLDFFNC-IHPJMDQESA-N
XLogP3.62
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide
CID 11145572
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide
CID 11050034
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
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
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide (CID 10952106) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide is C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide?
The InChIKey is DKIBOLBFLDFFNC-IHPJMDQESA-N. The full InChI is InChI=1S/C31H29N7O6/c1-18(19-11-13-23(14-12-19)38(42)43)35-28-26-29(33-16-32-28)37(17-34-26)31-25(27(40)24(15-39)44-31)36-30(41)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-14,16-18,24-25,27,31,39-40H,15H2,1H3,(H,36,41)(H,32,33,35)/t18-,24-,25-,27-,31-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide has a molecular weight of 595.62 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide is sourced from PubChem (CID 10952106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).