[(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C54H63N12O14P — CID 102332385

IUPAC[(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)n(CCNC(=O)c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)n(CCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c1=O
InChIInChI=1S/C54H63N12O14P/c1-33-29-65(53(73)63(51(33)71)25-23-55-49(69)35-7-11-37(12-8-35)57-59-39-15-19-41(20-16-39)61(3)4)47-27-43(68)46(79-47)32-77-81(75,76)80-44-28-48(78-45(44)31-67)66-30-34(2)52(72)64(54(66)74)26-24-56-50(70)36-9-13-38(14-10-36)58-60-40-17-21-42(22-18-40)62(5)6/h7-22,29-30,43-48,67-68H,23-28,31-32H2,1-6H3,(H,55,69)(H,56,70)(H,75,76)/b59-57+,60-58+/t43-,44-,45+,46+,47+,48+/m0/s1
InChIKeyRKANLASZWHENIP-SHOMRCPESA-N
MW1135.14 g/mol
LogP4.90
Rot. Bonds22

About [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 102332385) has the molecular formula C54H63N12O14P and a molecular weight of 1135.14 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID102332385
Molecular FormulaC54H63N12O14P
Molecular Weight1135.14 g/mol
Exact Mass1134.43
IUPAC Name[(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)n(CCNC(=O)c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)n(CCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c1=O
InChIInChI=1S/C54H63N12O14P/c1-33-29-65(53(73)63(51(33)71)25-23-55-49(69)35-7-11-37(12-8-35)57-59-39-15-19-41(20-16-39)61(3)4)47-27-43(68)46(79-47)32-77-81(75,76)80-44-28-48(78-45(44)31-67)66-30-34(2)52(72)64(54(66)74)26-24-56-50(70)36-9-13-38(14-10-36)58-60-40-17-21-42(22-18-40)62(5)6/h7-22,29-30,43-48,67-68H,23-28,31-32H2,1-6H3,(H,55,69)(H,56,70)(H,75,76)/b59-57+,60-58+/t43-,44-,45+,46+,47+,48+/m0/s1
InChIKeyRKANLASZWHENIP-SHOMRCPESA-N
XLogP4.90
TPSA316.80 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.14
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 102332385) is [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)n(CCNC(=O)c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)n(CCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c1=O.
What is the InChIKey of [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is RKANLASZWHENIP-SHOMRCPESA-N. The full InChI is InChI=1S/C54H63N12O14P/c1-33-29-65(53(73)63(51(33)71)25-23-55-49(69)35-7-11-37(12-8-35)57-59-39-15-19-41(20-16-39)61(3)4)47-27-43(68)46(79-47)32-77-81(75,76)80-44-28-48(78-45(44)31-67)66-30-34(2)52(72)64(54(66)74)26-24-56-50(70)36-9-13-38(14-10-36)58-60-40-17-21-42(22-18-40)62(5)6/h7-22,29-30,43-48,67-68H,23-28,31-32H2,1-6H3,(H,55,69)(H,56,70)(H,75,76)/b59-57+,60-58+/t43-,44-,45+,46+,47+,48+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1135.14 g/mol, XLogP of 4.90, 22 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 102332385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).