[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C12H19N4O8P — CID 101084770

IUPAC[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=CCNC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChIInChI=1S/C12H19N4O8P/c1-2-3-14-11(19)7-10(13)16(5-15-7)12-9(18)8(17)6(24-12)4-23-25(20,21)22/h2,5-6,8-9,12,17-18H,1,3-4,13H2,(H,14,19)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKeyPBFTVIIPDHYZBY-WOUKDFQISA-N
MW378.28 g/mol
LogP-1.89
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 101084770) has the molecular formula C12H19N4O8P and a molecular weight of 378.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID101084770
Molecular FormulaC12H19N4O8P
Molecular Weight378.28 g/mol
Exact Mass378.09
IUPAC Name[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=CCNC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChIInChI=1S/C12H19N4O8P/c1-2-3-14-11(19)7-10(13)16(5-15-7)12-9(18)8(17)6(24-12)4-23-25(20,21)22/h2,5-6,8-9,12,17-18H,1,3-4,13H2,(H,14,19)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKeyPBFTVIIPDHYZBY-WOUKDFQISA-N
XLogP-1.89
TPSA189.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 163026471
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-bis(prop-2-enyl)imidazole-4,5-dicarboxamide
CID 54170270
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate
CID 23272611
[(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163755066
[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium
CID 87178941
[(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 24754123
[5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 1012
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 74050978
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 101084770) is [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is C=CCNC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PBFTVIIPDHYZBY-WOUKDFQISA-N. The full InChI is InChI=1S/C12H19N4O8P/c1-2-3-14-11(19)7-10(13)16(5-15-7)12-9(18)8(17)6(24-12)4-23-25(20,21)22/h2,5-6,8-9,12,17-18H,1,3-4,13H2,(H,14,19)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 378.28 g/mol, XLogP of -1.89, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 101084770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).