N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C55H57N8O9P — CID 11400448

IUPACN-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)nc(NC(=O)c6ccccc6)nc54)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H57N8O9P/c1-36(2)63(37(3)4)73(70-32-16-31-56)72-47-46-52(62-35-57-45-48(58-50(64)38-17-10-7-11-18-38)59-53(60-49(45)62)61-51(65)39-19-12-8-13-20-39)71-54(47,33-68-46)34-69-55(40-21-14-9-15-22-40,41-23-27-43(66-5)28-24-41)42-25-29-44(67-6)30-26-42/h7-15,17-30,35-37,46-47,52H,16,32-34H2,1-6H3,(H2,58,59,60,61,64,65)/t46-,47+,52-,54-,73?/m1/s1
InChIKeyZCJPYLQAYISFCV-KLIPAHPKSA-N
MW1005.08 g/mol
LogP9.68
Rot. Bonds21

About N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 11400448) has the molecular formula C55H57N8O9P and a molecular weight of 1005.08 g/mol. Its IUPAC name is N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
PubChem CID11400448
Molecular FormulaC55H57N8O9P
Molecular Weight1005.08 g/mol
Exact Mass1004.40
IUPAC NameN-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)nc(NC(=O)c6ccccc6)nc54)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H57N8O9P/c1-36(2)63(37(3)4)73(70-32-16-31-56)72-47-46-52(62-35-57-45-48(58-50(64)38-17-10-7-11-18-38)59-53(60-49(45)62)61-51(65)39-19-12-8-13-20-39)71-54(47,33-68-46)34-69-55(40-21-14-9-15-22-40,41-23-27-43(66-5)28-24-41)42-25-29-44(67-6)30-26-42/h7-15,17-30,35-37,46-47,52H,16,32-34H2,1-6H3,(H2,58,59,60,61,64,65)/t46-,47+,52-,54-,73?/m1/s1
InChIKeyZCJPYLQAYISFCV-KLIPAHPKSA-N
XLogP9.68
TPSA193.44 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.08
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 69029784
N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 46852042
N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 46852362
N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 167623685
3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 168510699
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 155886473
N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide
CID 11262847
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 102396861
N-[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 174033685
N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane
CID 159119075
N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 46852520

Frequently Asked Questions

What is the IUPAC name of N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 11400448) is N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)nc(NC(=O)c6ccccc6)nc54)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is ZCJPYLQAYISFCV-KLIPAHPKSA-N. The full InChI is InChI=1S/C55H57N8O9P/c1-36(2)63(37(3)4)73(70-32-16-31-56)72-47-46-52(62-35-57-45-48(58-50(64)38-17-10-7-11-18-38)59-53(60-49(45)62)61-51(65)39-19-12-8-13-20-39)71-54(47,33-68-46)34-69-55(40-21-14-9-15-22-40,41-23-27-43(66-5)28-24-41)42-25-29-44(67-6)30-26-42/h7-15,17-30,35-37,46-47,52H,16,32-34H2,1-6H3,(H2,58,59,60,61,64,65)/t46-,47+,52-,54-,73?/m1/s1.
What are the key properties of N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 1005.08 g/mol, XLogP of 9.68, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 11400448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).