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

C34H38N5O9P — CID 59685278

IUPAC1-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
SMILESCc1cn([C@H]2CC(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H38N5O9P/c1-21(2)39(22(3)4)49(45-16-10-15-35)48-28-17-30(38-19-23(5)31(40)37-34(38)43)46-29(28)20-44-32(41)25-12-7-8-13-26(25)33(42)47-27-14-9-6-11-24(27)18-36/h6-9,11-14,19,21-22,28-30H,10,16-17,20H2,1-5H3,(H,37,40,43)/t28?,29-,30-,49?/m1/s1
InChIKeyNZQZMXJKZLCFBR-RJMSBTFNSA-N
MW691.68 g/mol
LogP4.74
Rot. Bonds14

About 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

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 (PubChem CID 59685278) has the molecular formula C34H38N5O9P and a molecular weight of 691.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID59685278
Molecular FormulaC34H38N5O9P
Molecular Weight691.68 g/mol
Exact Mass691.24
IUPAC Name1-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
SMILESCc1cn([C@H]2CC(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H38N5O9P/c1-21(2)39(22(3)4)49(45-16-10-15-35)48-28-17-30(38-19-23(5)31(40)37-34(38)43)46-29(28)20-44-32(41)25-12-7-8-13-26(25)33(42)47-27-14-9-6-11-24(27)18-36/h6-9,11-14,19,21-22,28-30H,10,16-17,20H2,1-5H3,(H,37,40,43)/t28?,29-,30-,49?/m1/s1
InChIKeyNZQZMXJKZLCFBR-RJMSBTFNSA-N
XLogP4.74
TPSA185.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate
CID 11251523
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]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 67653281
ethyl 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 10724056
[(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-[[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
3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 172642877
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate
CID 69460449
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
ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 101051021
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[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]methoxy]oxan-2-yl]methyl benzoate
CID 23420921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@H]2CC(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is NZQZMXJKZLCFBR-RJMSBTFNSA-N. The full InChI is InChI=1S/C34H38N5O9P/c1-21(2)39(22(3)4)49(45-16-10-15-35)48-28-17-30(38-19-23(5)31(40)37-34(38)43)46-29(28)20-44-32(41)25-12-7-8-13-26(25)33(42)47-27-14-9-6-11-24(27)18-36/h6-9,11-14,19,21-22,28-30H,10,16-17,20H2,1-5H3,(H,37,40,43)/t28?,29-,30-,49?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 691.68 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59685278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).