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

C16H20N3O8P — CID 59007624

IUPAC[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
SMILESNc1ccn(C2O[C@H](COP(=O)(O)OCc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H20N3O8P/c17-12-6-7-19(16(22)18-12)15-14(21)13(20)11(27-15)9-26-28(23,24)25-8-10-4-2-1-3-5-10/h1-7,11,13-15,20-21H,8-9H2,(H,23,24)(H2,17,18,22)/t11-,13-,14+,15?/m1/s1
InChIKeyAXVGNDMNHSJEJF-SQPSOYEMSA-N
MW413.32 g/mol
LogP-0.22
Rot. Bonds7

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

[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate (PubChem CID 59007624) has the molecular formula C16H20N3O8P and a molecular weight of 413.32 g/mol. Its IUPAC name is [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
PubChem CID59007624
Molecular FormulaC16H20N3O8P
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC Name[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
SMILESNc1ccn(C2O[C@H](COP(=O)(O)OCc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H20N3O8P/c17-12-6-7-19(16(22)18-12)15-14(21)13(20)11(27-15)9-26-28(23,24)25-8-10-4-2-1-3-5-10/h1-7,11,13-15,20-21H,8-9H2,(H,23,24)(H2,17,18,22)/t11-,13-,14+,15?/m1/s1
InChIKeyAXVGNDMNHSJEJF-SQPSOYEMSA-N
XLogP-0.22
TPSA166.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl 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,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[[(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
4-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxybutanoic acid
CID 13255596
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
CID 13491662
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate (CID 59007624) is [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate is Nc1ccn(C2O[C@H](COP(=O)(O)OCc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate?
The InChIKey is AXVGNDMNHSJEJF-SQPSOYEMSA-N. The full InChI is InChI=1S/C16H20N3O8P/c17-12-6-7-19(16(22)18-12)15-14(21)13(20)11(27-15)9-26-28(23,24)25-8-10-4-2-1-3-5-10/h1-7,11,13-15,20-21H,8-9H2,(H,23,24)(H2,17,18,22)/t11-,13-,14+,15?/m1/s1.
What are the key properties of [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate?
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate has a molecular weight of 413.32 g/mol, XLogP of -0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate is sourced from PubChem (CID 59007624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).