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

C39H36N6O5 — CID 10842149

IUPACN'-[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
SMILESOC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(/N=C/N(Cc4ccccc4)Cc4ccccc4)nc32)[C@@H]2OC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C39H36N6O5/c46-23-31-33-34(50-38(49-33)30-19-11-4-12-20-30)37(48-31)45-26-40-32-35(45)42-39(43-36(32)47-24-29-17-9-3-10-18-29)41-25-44(21-27-13-5-1-6-14-27)22-28-15-7-2-8-16-28/h1-20,25-26,31,33-34,37-38,46H,21-24H2/b41-25+/t31-,33-,34-,37-,38?/m1/s1
InChIKeyFINVPIDLIQZJDX-MXCWUATQSA-N
MW668.75 g/mol
LogP6.14
Rot. Bonds12

About 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

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 (PubChem CID 10842149) has the molecular formula C39H36N6O5 and a molecular weight of 668.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID10842149
Molecular FormulaC39H36N6O5
Molecular Weight668.75 g/mol
Exact Mass668.27
IUPAC NameN'-[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
SMILESOC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(/N=C/N(Cc4ccccc4)Cc4ccccc4)nc32)[C@@H]2OC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C39H36N6O5/c46-23-31-33-34(50-38(49-33)30-19-11-4-12-20-30)37(48-31)45-26-40-32-35(45)42-39(43-36(32)47-24-29-17-9-3-10-18-29)41-25-44(21-27-13-5-1-6-14-27)22-28-15-7-2-8-16-28/h1-20,25-26,31,33-34,37-38,46H,21-24H2/b41-25+/t31-,33-,34-,37-,38?/m1/s1
InChIKeyFINVPIDLIQZJDX-MXCWUATQSA-N
XLogP6.14
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
benzyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 57327207
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
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
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
N'-[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]-N,N-dimethylmethanimidamide
CID 158729729
4-[(3aR,6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenol
CID 71094087
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11111800
2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 135665264
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one
CID 15403610
[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane
CID 143846604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(/N=C/N(Cc4ccccc4)Cc4ccccc4)nc32)[C@@H]2OC(c3ccccc3)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is FINVPIDLIQZJDX-MXCWUATQSA-N. The full InChI is InChI=1S/C39H36N6O5/c46-23-31-33-34(50-38(49-33)30-19-11-4-12-20-30)37(48-31)45-26-40-32-35(45)42-39(43-36(32)47-24-29-17-9-3-10-18-29)41-25-44(21-27-13-5-1-6-14-27)22-28-15-7-2-8-16-28/h1-20,25-26,31,33-34,37-38,46H,21-24H2/b41-25+/t31-,33-,34-,37-,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 668.75 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10842149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).