[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C11H17N3O12P2 — CID 176874079

IUPAC[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C11H17N3O12P2/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(25-10)4-24-28(22,23)26-27(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H,22,23)(H2,19,20,21)(H,12,13,15,18)/t6-,8?,9+,10-/m1/s1
InChIKeyUNMSJMILHXBEFJ-HZRXXTQPSA-N
MW445.21 g/mol
LogP-1.95
Rot. Bonds7

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

[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 176874079) has the molecular formula C11H17N3O12P2 and a molecular weight of 445.21 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID176874079
Molecular FormulaC11H17N3O12P2
Molecular Weight445.21 g/mol
Exact Mass445.03
IUPAC Name[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C11H17N3O12P2/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(25-10)4-24-28(22,23)26-27(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H,22,23)(H2,19,20,21)(H,12,13,15,18)/t6-,8?,9+,10-/m1/s1
InChIKeyUNMSJMILHXBEFJ-HZRXXTQPSA-N
XLogP-1.95
TPSA226.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500445.21
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono 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,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[[[5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171329325
[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146173739
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[(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
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phosphanylphosphinic acid
CID 171607573
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53308272
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
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53309966
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 176874079) is [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is UNMSJMILHXBEFJ-HZRXXTQPSA-N. The full InChI is InChI=1S/C11H17N3O12P2/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(25-10)4-24-28(22,23)26-27(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H,22,23)(H2,19,20,21)(H,12,13,15,18)/t6-,8?,9+,10-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 445.21 g/mol, XLogP of -1.95, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 176874079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).