N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C30H39N7O10P4 — CID 159828427

IUPACN-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILES[2H]/C(=C(/[2H])P(=O)(COP=O)COP=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C30H39N7O10P4/c1-20(2)37(21(3)4)50(45-14-9-13-31)47-25-23(12-15-51(41,18-43-48-39)19-44-49-40)46-30(26(25)42-5)36-17-34-24-27(32-16-33-28(24)36)35-29(38)22-10-7-6-8-11-22/h6-8,10-12,15-17,20-21,23,25-26,30H,9,14,18-19H2,1-5H3,(H,32,33,35,38)/b15-12+/t23-,25-,26-,30-,50?/m1/s1/i12D,15D
InChIKeyNNDLNKDSUVMSFC-CKHMFHTGSA-N
MW783.59 g/mol
LogP6.89
Rot. Bonds20

About N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 159828427) has the molecular formula C30H39N7O10P4 and a molecular weight of 783.59 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID159828427
Molecular FormulaC30H39N7O10P4
Molecular Weight783.59 g/mol
Exact Mass783.18
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILES[2H]/C(=C(/[2H])P(=O)(COP=O)COP=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C30H39N7O10P4/c1-20(2)37(21(3)4)50(45-14-9-13-31)47-25-23(12-15-51(41,18-43-48-39)19-44-49-40)46-30(26(25)42-5)36-17-34-24-27(32-16-33-28(24)36)35-29(38)22-10-7-6-8-11-22/h6-8,10-12,15-17,20-21,23,25-26,30H,9,14,18-19H2,1-5H3,(H,32,33,35,38)/b15-12+/t23-,25-,26-,30-,50?/m1/s1/i12D,15D
InChIKeyNNDLNKDSUVMSFC-CKHMFHTGSA-N
XLogP6.89
TPSA206.32 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 176840757
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 160788681
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 156513881
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 158943494
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-[(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-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060
N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 155054005
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-[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-[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-[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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 159828427) is N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is [2H]/C(=C(/[2H])P(=O)(COP=O)COP=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is NNDLNKDSUVMSFC-CKHMFHTGSA-N. The full InChI is InChI=1S/C30H39N7O10P4/c1-20(2)37(21(3)4)50(45-14-9-13-31)47-25-23(12-15-51(41,18-43-48-39)19-44-49-40)46-30(26(25)42-5)36-17-34-24-27(32-16-33-28(24)36)35-29(38)22-10-7-6-8-11-22/h6-8,10-12,15-17,20-21,23,25-26,30H,9,14,18-19H2,1-5H3,(H,32,33,35,38)/b15-12+/t23-,25-,26-,30-,50?/m1/s1/i12D,15D.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 783.59 g/mol, XLogP of 6.89, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159828427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).