N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide

C39H38N6O5 — CID 10842174

IUPACN,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide
SMILESO=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OCc3ccccc3)c2nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C39H38N6O5/c46-24-32-34(47)35(49-25-31-19-11-4-12-20-31)38(50-32)45-27-40-33-36(45)42-39(44(37(33)48)23-30-17-9-3-10-18-30)41-26-43(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29/h1-20,26-27,32,34-35,38,46-47H,21-25H2/b41-26+/t32-,34-,35-,38-/m1/s1
InChIKeyCTRHOETYWHYRNP-GUVLTGFPSA-N
MW670.77 g/mol
LogP4.84
Rot. Bonds13

About N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide

N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide (PubChem CID 10842174) has the molecular formula C39H38N6O5 and a molecular weight of 670.77 g/mol. Its IUPAC name is N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide
PubChem CID10842174
Molecular FormulaC39H38N6O5
Molecular Weight670.77 g/mol
Exact Mass670.29
IUPAC NameN,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide
SMILESO=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OCc3ccccc3)c2nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C39H38N6O5/c46-24-32-34(47)35(49-25-31-19-11-4-12-20-31)38(50-32)45-27-40-33-36(45)42-39(44(37(33)48)23-30-17-9-3-10-18-30)41-26-43(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29/h1-20,26-27,32,34-35,38,46-47H,21-25H2/b41-26+/t32-,34-,35-,38-/m1/s1
InChIKeyCTRHOETYWHYRNP-GUVLTGFPSA-N
XLogP4.84
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.77
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-phenylmethoxypurin-2-yl]-N,N-dibenzylmethanimidamide
CID 10842149
N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide
CID 177387478
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one
CID 101091040
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
CID 53467406
[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
CID 154418774
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpurin-6-one
CID 87506112
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide?
The IUPAC name of N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide (CID 10842174) is N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide.
What is the SMILES notation for N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide?
The canonical SMILES for N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide is O=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OCc3ccccc3)c2nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide?
The InChIKey is CTRHOETYWHYRNP-GUVLTGFPSA-N. The full InChI is InChI=1S/C39H38N6O5/c46-24-32-34(47)35(49-25-31-19-11-4-12-20-31)38(50-32)45-27-40-33-36(45)42-39(44(37(33)48)23-30-17-9-3-10-18-30)41-26-43(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29/h1-20,26-27,32,34-35,38,46-47H,21-25H2/b41-26+/t32-,34-,35-,38-/m1/s1.
What are the key properties of N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide?
N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide has a molecular weight of 670.77 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide is sourced from PubChem (CID 10842174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).