[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate

C34H40N6O25P4 — CID 24800878

IUPAC[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC(=O)c2ccccc2NC)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C34H40N6O25P4/c1-35-19-9-5-3-7-17(19)31(45)61-27-22(60-29(26(27)44)39-13-11-23(41)37-33(39)47)16-58-67(51,52)64-69(55,56)65-68(53,54)63-66(49,50)57-15-21-25(43)28(30(59-21)40-14-12-24(42)38-34(40)48)62-32(46)18-8-4-6-10-20(18)36-2/h3-14,21-22,25-30,35-36,43-44H,15-16H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,37,41,47)(H,38,42,48)/t21-,22-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyFVKWBYGJUWZEJD-WSETVLSUSA-N
MW1056.61 g/mol
LogP-0.38
Rot. Bonds20

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate (PubChem CID 24800878) has the molecular formula C34H40N6O25P4 and a molecular weight of 1056.61 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate
PubChem CID24800878
Molecular FormulaC34H40N6O25P4
Molecular Weight1056.61 g/mol
Exact Mass1056.10
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC(=O)c2ccccc2NC)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C34H40N6O25P4/c1-35-19-9-5-3-7-17(19)31(45)61-27-22(60-29(26(27)44)39-13-11-23(41)37-33(39)47)16-58-67(51,52)64-69(55,56)65-68(53,54)63-66(49,50)57-15-21-25(43)28(30(59-21)40-14-12-24(42)38-34(40)48)62-32(46)18-8-4-6-10-20(18)36-2/h3-14,21-22,25-30,35-36,43-44H,15-16H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,37,41,47)(H,38,42,48)/t21-,22-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyFVKWBYGJUWZEJD-WSETVLSUSA-N
XLogP-0.38
TPSA440.65 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.61
LogP ≤ 5-0.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
CID 10676188
[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 21059425
[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 21059422
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate
CID 151692357
[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 10312454
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid
CID 21059448
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87221305
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[(2R,3S,4R,5S)-4-benzoyl-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 11672277
[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid
CID 58989267

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate (CID 24800878) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC(=O)c2ccccc2NC)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
The InChIKey is FVKWBYGJUWZEJD-WSETVLSUSA-N. The full InChI is InChI=1S/C34H40N6O25P4/c1-35-19-9-5-3-7-17(19)31(45)61-27-22(60-29(26(27)44)39-13-11-23(41)37-33(39)47)16-58-67(51,52)64-69(55,56)65-68(53,54)63-66(49,50)57-15-21-25(43)28(30(59-21)40-14-12-24(42)38-34(40)48)62-32(46)18-8-4-6-10-20(18)36-2/h3-14,21-22,25-30,35-36,43-44H,15-16H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,37,41,47)(H,38,42,48)/t21-,22-,25-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate has a molecular weight of 1056.61 g/mol, XLogP of -0.38, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 24800878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).