[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate

C14H25IN3O6P — CID 118521249

IUPAC[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate
SMILESCCC(CC)O[C@H]([C@@H](I)COP(=O)(O)OC)n1cc(C)c(N)nc1=O
InChIInChI=1S/C14H25IN3O6P/c1-5-10(6-2)24-13(11(15)8-23-25(20,21)22-4)18-7-9(3)12(16)17-14(18)19/h7,10-11,13H,5-6,8H2,1-4H3,(H,20,21)(H2,16,17,19)/t11-,13+/m0/s1
InChIKeyHSUNETQIEIYHJG-WCQYABFASA-N
MW489.25 g/mol
LogP2.40
Rot. Bonds10

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

[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate (PubChem CID 118521249) has the molecular formula C14H25IN3O6P and a molecular weight of 489.25 g/mol. Its IUPAC name is [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate
PubChem CID118521249
Molecular FormulaC14H25IN3O6P
Molecular Weight489.25 g/mol
Exact Mass489.05
IUPAC Name[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate
SMILESCCC(CC)O[C@H]([C@@H](I)COP(=O)(O)OC)n1cc(C)c(N)nc1=O
InChIInChI=1S/C14H25IN3O6P/c1-5-10(6-2)24-13(11(15)8-23-25(20,21)22-4)18-7-9(3)12(16)17-14(18)19/h7,10-11,13H,5-6,8H2,1-4H3,(H,20,21)(H2,16,17,19)/t11-,13+/m0/s1
InChIKeyHSUNETQIEIYHJG-WCQYABFASA-N
XLogP2.40
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate?
The IUPAC name of [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate (CID 118521249) is [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate.
What is the SMILES notation for [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate?
The canonical SMILES for [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate is CCC(CC)O[C@H]([C@@H](I)COP(=O)(O)OC)n1cc(C)c(N)nc1=O.
What is the InChIKey of [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate?
The InChIKey is HSUNETQIEIYHJG-WCQYABFASA-N. The full InChI is InChI=1S/C14H25IN3O6P/c1-5-10(6-2)24-13(11(15)8-23-25(20,21)22-4)18-7-9(3)12(16)17-14(18)19/h7,10-11,13H,5-6,8H2,1-4H3,(H,20,21)(H2,16,17,19)/t11-,13+/m0/s1.
What are the key properties of [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate?
[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate has a molecular weight of 489.25 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate is sourced from PubChem (CID 118521249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).