ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate

C13H22N3O9P — CID 23272611

IUPACethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)OCC)[C@@H](O)[C@H]2O)c1N
InChIInChI=1S/C13H22N3O9P/c1-3-22-13(19)8-11(14)16(6-15-8)12-10(18)9(17)7(25-12)5-24-26(20,21)23-4-2/h6-7,9-10,12,17-18H,3-5,14H2,1-2H3,(H,20,21)/t7-,9-,10-,12-/m1/s1
InChIKeyWYWWKRZRAMCTCY-UGKPPGOTSA-N
MW395.31 g/mol
LogP-0.59
Rot. Bonds8

About ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate

ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate (PubChem CID 23272611) has the molecular formula C13H22N3O9P and a molecular weight of 395.31 g/mol. Its IUPAC name is ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate
PubChem CID23272611
Molecular FormulaC13H22N3O9P
Molecular Weight395.31 g/mol
Exact Mass395.11
IUPAC Nameethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)OCC)[C@@H](O)[C@H]2O)c1N
InChIInChI=1S/C13H22N3O9P/c1-3-22-13(19)8-11(14)16(6-15-8)12-10(18)9(17)7(25-12)5-24-26(20,21)23-4-2/h6-7,9-10,12,17-18H,3-5,14H2,1-2H3,(H,20,21)/t7-,9-,10-,12-/m1/s1
InChIKeyWYWWKRZRAMCTCY-UGKPPGOTSA-N
XLogP-0.59
TPSA175.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 23271569
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 24916886
[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 101084770
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
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71776356
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
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)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
CID 172640163
CID 172640163

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate (CID 23272611) is ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate is CCOC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)OCC)[C@@H](O)[C@H]2O)c1N.
What is the InChIKey of ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate?
The InChIKey is WYWWKRZRAMCTCY-UGKPPGOTSA-N. The full InChI is InChI=1S/C13H22N3O9P/c1-3-22-13(19)8-11(14)16(6-15-8)12-10(18)9(17)7(25-12)5-24-26(20,21)23-4-2/h6-7,9-10,12,17-18H,3-5,14H2,1-2H3,(H,20,21)/t7-,9-,10-,12-/m1/s1.
What are the key properties of ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate?
ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate has a molecular weight of 395.31 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 23272611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).