3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane

C48H61N10O10P — CID 160598700

IUPAC3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane
SMILES[2H]CC1OC(n2cc(C#CCC(=O)CCCN(C)c3ccc(/N=N/c4cc(C)c(/N=N/c5ccc(C)cc5[N+](=O)[O-])cc4CO)cc3)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C47H57N10O9P.CH4O/c1-30(2)56(31(3)4)67(64-23-11-21-48)66-44-27-45(65-34(44)7)55-28-35(46(60)49-47(55)61)12-9-13-39(59)14-10-22-54(8)38-18-16-37(17-19-38)50-53-42-25-33(6)41(26-36(42)29-58)52-51-40-20-15-32(5)24-43(40)57(62)63;1-2/h15-20,24-26,28,30-31,34,44-45,58H,10-11,13-14,22-23,27,29H2,1-8H3,(H,49,60,61);2H,1H3/b52-51+,53-50+;/i7D;2T
InChIKeyRDZFKSMJKMGRKX-BOVPOMFUSA-N
MW972.06 g/mol
LogP9.19
Rot. Bonds22

About 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane

3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane (PubChem CID 160598700) has the molecular formula C48H61N10O10P and a molecular weight of 972.06 g/mol. Its IUPAC name is 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane.

Molecular Properties

Compound Name3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane
PubChem CID160598700
Molecular FormulaC48H61N10O10P
Molecular Weight972.06 g/mol
Exact Mass971.45
IUPAC Name3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane
SMILES[2H]CC1OC(n2cc(C#CCC(=O)CCCN(C)c3ccc(/N=N/c4cc(C)c(/N=N/c5ccc(C)cc5[N+](=O)[O-])cc4CO)cc3)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C47H57N10O9P.CH4O/c1-30(2)56(31(3)4)67(64-23-11-21-48)66-44-27-45(65-34(44)7)55-28-35(46(60)49-47(55)61)12-9-13-39(59)14-10-22-54(8)38-18-16-37(17-19-38)50-53-42-25-33(6)41(26-36(42)29-58)52-51-40-20-15-32(5)24-43(40)57(62)63;1-2/h15-20,24-26,28,30-31,34,44-45,58H,10-11,13-14,22-23,27,29H2,1-8H3,(H,49,60,61);2H,1H3/b52-51+,53-50+;/i7D;2T
InChIKeyRDZFKSMJKMGRKX-BOVPOMFUSA-N
XLogP9.19
TPSA262.93 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.06
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane with MolForge

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Related Compounds

3-[[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiomethane
CID 157096399
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
3-[[di(propan-2-yl)amino]-[[(2S,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]phosphanyl]oxypropanenitrile
CID 134566919
1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate
CID 59685276
[(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10557016
[(2R,3R,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 71028552
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 75534954
3-[[(2R,3S,5R)-2-(3-diethoxyphosphorylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052169
1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate
CID 59685278
CID 102089075
CID 102089075
S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate
CID 15215846
3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 67653281

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
The IUPAC name of 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane (CID 160598700) is 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane.
What is the SMILES notation for 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
The canonical SMILES for 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane is [2H]CC1OC(n2cc(C#CCC(=O)CCCN(C)c3ccc(/N=N/c4cc(C)c(/N=N/c5ccc(C)cc5[N+](=O)[O-])cc4CO)cc3)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
The InChIKey is RDZFKSMJKMGRKX-BOVPOMFUSA-N. The full InChI is InChI=1S/C47H57N10O9P.CH4O/c1-30(2)56(31(3)4)67(64-23-11-21-48)66-44-27-45(65-34(44)7)55-28-35(46(60)49-47(55)61)12-9-13-39(59)14-10-22-54(8)38-18-16-37(17-19-38)50-53-42-25-33(6)41(26-36(42)29-58)52-51-40-20-15-32(5)24-43(40)57(62)63;1-2/h15-20,24-26,28,30-31,34,44-45,58H,10-11,13-14,22-23,27,29H2,1-8H3,(H,49,60,61);2H,1H3/b52-51+,53-50+;/i7D;2T.
What are the key properties of 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane has a molecular weight of 972.06 g/mol, XLogP of 9.19, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(deuteriomethyl)-5-[5-[7-[4-[[2-(hydroxymethyl)-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]-4-oxohept-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane is sourced from PubChem (CID 160598700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).