2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium

C42H51N5O7P+ — CID 152757730

IUPAC2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium
SMILESCc1cn([C@H]2C[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO[P+](O)(CCC#N)N(C(C)C)C(C)C)O2)c(=O)nc1NC(=O)C(C)C
InChIInChI=1S/C42H50N5O7P/c1-27(2)40(48)44-39-30(7)25-46(41(49)45-39)38-24-36(37(53-38)26-51-55(50,23-15-22-43)47(28(3)4)29(5)6)54-42(31-16-9-8-10-17-31)32-18-11-13-20-34(32)52-35-21-14-12-19-33(35)42/h8-14,16-21,25,27-29,36-38,50H,15,23-24,26H2,1-7H3/p+1/t36-,37+,38+,55?/m0/s1
InChIKeyZTEFMVGKTSSRNF-OSHXEJAZSA-O
MW768.87 g/mol
LogP7.72
Rot. Bonds14

About 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium

2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium (PubChem CID 152757730) has the molecular formula C42H51N5O7P+ and a molecular weight of 768.87 g/mol. Its IUPAC name is 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium.

Molecular Properties

Compound Name2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium
PubChem CID152757730
Molecular FormulaC42H51N5O7P+
Molecular Weight768.87 g/mol
Exact Mass768.35
IUPAC Name2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium
SMILESCc1cn([C@H]2C[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO[P+](O)(CCC#N)N(C(C)C)C(C)C)O2)c(=O)nc1NC(=O)C(C)C
InChIInChI=1S/C42H50N5O7P/c1-27(2)40(48)44-39-30(7)25-46(41(49)45-39)38-24-36(37(53-38)26-51-55(50,23-15-22-43)47(28(3)4)29(5)6)54-42(31-16-9-8-10-17-31)32-18-11-13-20-34(32)52-35-21-14-12-19-33(35)42/h8-14,16-21,25,27-29,36-38,50H,15,23-24,26H2,1-7H3/p+1/t36-,37+,38+,55?/m0/s1
InChIKeyZTEFMVGKTSSRNF-OSHXEJAZSA-O
XLogP7.72
TPSA148.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium?
The IUPAC name of 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium (CID 152757730) is 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium.
What is the SMILES notation for 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium?
The canonical SMILES for 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium is Cc1cn([C@H]2C[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO[P+](O)(CCC#N)N(C(C)C)C(C)C)O2)c(=O)nc1NC(=O)C(C)C.
What is the InChIKey of 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium?
The InChIKey is ZTEFMVGKTSSRNF-OSHXEJAZSA-O. The full InChI is InChI=1S/C42H50N5O7P/c1-27(2)40(48)44-39-30(7)25-46(41(49)45-39)38-24-36(37(53-38)26-51-55(50,23-15-22-43)47(28(3)4)29(5)6)54-42(31-16-9-8-10-17-31)32-18-11-13-20-34(32)52-35-21-14-12-19-33(35)42/h8-14,16-21,25,27-29,36-38,50H,15,23-24,26H2,1-7H3/p+1/t36-,37+,38+,55?/m0/s1.
What are the key properties of 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium?
2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium has a molecular weight of 768.87 g/mol, XLogP of 7.72, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium is sourced from PubChem (CID 152757730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).