[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate

C17H28N3O9P — CID 176874084

IUPAC[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OC(C)C)C(OC(C)C)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H28N3O9P/c1-9(2)27-15-12(8-26-30(24,25)29-10(3)4)28-16(14(15)22)20-7-6-13(18-11(5)21)19-17(20)23/h6-7,9-10,12,14-16,22H,8H2,1-5H3,(H,24,25)(H,18,19,21,23)/t12-,14+,15?,16-/m1/s1
InChIKeyRBLRKFJEZFOVDF-DJFRYGSHSA-N
MW449.40 g/mol
LogP0.80
Rot. Bonds9

About [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate

[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 176874084) has the molecular formula C17H28N3O9P and a molecular weight of 449.40 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID176874084
Molecular FormulaC17H28N3O9P
Molecular Weight449.40 g/mol
Exact Mass449.16
IUPAC Name[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OC(C)C)C(OC(C)C)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H28N3O9P/c1-9(2)27-15-12(8-26-30(24,25)29-10(3)4)28-16(14(15)22)20-7-6-13(18-11(5)21)19-17(20)23/h6-7,9-10,12,14-16,22H,8H2,1-5H3,(H,24,25)(H,18,19,21,23)/t12-,14+,15?,16-/m1/s1
InChIKeyRBLRKFJEZFOVDF-DJFRYGSHSA-N
XLogP0.80
TPSA158.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl 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

Related Compounds

[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 170902823
[[[5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171329325
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568409
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate
CID 176874019
[(2R,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
[(2R,3R,4S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 11175221
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 158464255
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 155167342

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 176874084) is [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is CC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OC(C)C)C(OC(C)C)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is RBLRKFJEZFOVDF-DJFRYGSHSA-N. The full InChI is InChI=1S/C17H28N3O9P/c1-9(2)27-15-12(8-26-30(24,25)29-10(3)4)28-16(14(15)22)20-7-6-13(18-11(5)21)19-17(20)23/h6-7,9-10,12,14-16,22H,8H2,1-5H3,(H,24,25)(H,18,19,21,23)/t12-,14+,15?,16-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 449.40 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 176874084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).