[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C16H19N2O9P — CID 147693255

IUPAC[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H19N2O9P/c19-12-6-7-17(16(22)18(12)8-10-4-2-1-3-5-10)15-14(21)13(20)11(27-15)9-26-28(23,24)25/h1-7,11,13-15,20-21H,8-9H2,(H2,23,24,25)/t11-,13+,14+,15-/m1/s1
InChIKeyGRJNTOMRBGPNNB-UQOMUDLDSA-N
MW414.31 g/mol
LogP-1.21
Rot. Bonds6

About [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 147693255) has the molecular formula C16H19N2O9P and a molecular weight of 414.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID147693255
Molecular FormulaC16H19N2O9P
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Name[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H19N2O9P/c19-12-6-7-17(16(22)18(12)8-10-4-2-1-3-5-10)15-14(21)13(20)11(27-15)9-26-28(23,24)25/h1-7,11,13-15,20-21H,8-9H2,(H2,23,24,25)/t11-,13+,14+,15-/m1/s1
InChIKeyGRJNTOMRBGPNNB-UQOMUDLDSA-N
XLogP-1.21
TPSA160.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 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,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855135
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 153318914
[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855177
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 140855146
[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate
CID 142312309
[(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 153318980
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 169434798
[(2R,3R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[3-[2-(3-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 161226724
[(2R,3S,4R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71515482
[[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 71549894

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 147693255) is [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GRJNTOMRBGPNNB-UQOMUDLDSA-N. The full InChI is InChI=1S/C16H19N2O9P/c19-12-6-7-17(16(22)18(12)8-10-4-2-1-3-5-10)15-14(21)13(20)11(27-15)9-26-28(23,24)25/h1-7,11,13-15,20-21H,8-9H2,(H2,23,24,25)/t11-,13+,14+,15-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 414.31 g/mol, XLogP of -1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 147693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).