(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol

C15H24F2N3O7P — CID 163458882

IUPAC(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol
SMILESC=C(N)c1ncn([C@@H]2O[C@H](CC(F)(F)P(=O)(OCC)OCC)[C@@H](O)[C@H]2O)c1O
InChIInChI=1S/C15H24F2N3O7P/c1-4-25-28(24,26-5-2)15(16,17)6-9-11(21)12(22)14(27-9)20-7-19-10(8(3)18)13(20)23/h7,9,11-12,14,21-23H,3-6,18H2,1-2H3/t9-,11-,12-,14-/m1/s1
InChIKeyOCSFFENCRGIMMT-XIDUGBJDSA-N
MW427.34 g/mol
LogP1.39
Rot. Bonds9

About (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol (PubChem CID 163458882) has the molecular formula C15H24F2N3O7P and a molecular weight of 427.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol
PubChem CID163458882
Molecular FormulaC15H24F2N3O7P
Molecular Weight427.34 g/mol
Exact Mass427.13
IUPAC Name(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol
SMILESC=C(N)c1ncn([C@@H]2O[C@H](CC(F)(F)P(=O)(OCC)OCC)[C@@H](O)[C@H]2O)c1O
InChIInChI=1S/C15H24F2N3O7P/c1-4-25-28(24,26-5-2)15(16,17)6-9-11(21)12(22)14(27-9)20-7-19-10(8(3)18)13(20)23/h7,9,11-12,14,21-23H,3-6,18H2,1-2H3/t9-,11-,12-,14-/m1/s1
InChIKeyOCSFFENCRGIMMT-XIDUGBJDSA-N
XLogP1.39
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880807
1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 159068153
(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol
CID 163442590
1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 146511071
ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate
CID 23272611
[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate
CID 153301322
ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 23271569
4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 163527065
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 24916886
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 101084770

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol (CID 163458882) is (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol is C=C(N)c1ncn([C@@H]2O[C@H](CC(F)(F)P(=O)(OCC)OCC)[C@@H](O)[C@H]2O)c1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol?
The InChIKey is OCSFFENCRGIMMT-XIDUGBJDSA-N. The full InChI is InChI=1S/C15H24F2N3O7P/c1-4-25-28(24,26-5-2)15(16,17)6-9-11(21)12(22)14(27-9)20-7-19-10(8(3)18)13(20)23/h7,9,11-12,14,21-23H,3-6,18H2,1-2H3/t9-,11-,12-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol has a molecular weight of 427.34 g/mol, XLogP of 1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3,4-diol is sourced from PubChem (CID 163458882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).