ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate

C11H18N3O9P — CID 23271569

IUPACethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChIInChI=1S/C11H18N3O9P/c1-2-21-11(17)6-9(12)14(4-13-6)10-8(16)7(15)5(23-10)3-22-24(18,19)20/h4-5,7-8,10,15-16H,2-3,12H2,1H3,(H2,18,19,20)/t5-,7-,8-,10-/m1/s1
InChIKeyHSSVJDZZBTXQRM-VPCXQMTMSA-N
MW367.25 g/mol
LogP-1.63
Rot. Bonds6

About ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate

ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate (PubChem CID 23271569) has the molecular formula C11H18N3O9P and a molecular weight of 367.25 g/mol. Its IUPAC name is ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
PubChem CID23271569
Molecular FormulaC11H18N3O9P
Molecular Weight367.25 g/mol
Exact Mass367.08
IUPAC Nameethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChIInChI=1S/C11H18N3O9P/c1-2-21-11(17)6-9(12)14(4-13-6)10-8(16)7(15)5(23-10)3-22-24(18,19)20/h4-5,7-8,10,15-16H,2-3,12H2,1H3,(H2,18,19,20)/t5-,7-,8-,10-/m1/s1
InChIKeyHSSVJDZZBTXQRM-VPCXQMTMSA-N
XLogP-1.63
TPSA186.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate
CID 23272611
[(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
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-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(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
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate (CID 23271569) is ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate is CCOC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N.
What is the InChIKey of ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate?
The InChIKey is HSSVJDZZBTXQRM-VPCXQMTMSA-N. The full InChI is InChI=1S/C11H18N3O9P/c1-2-21-11(17)6-9(12)14(4-13-6)10-8(16)7(15)5(23-10)3-22-24(18,19)20/h4-5,7-8,10,15-16H,2-3,12H2,1H3,(H2,18,19,20)/t5-,7-,8-,10-/m1/s1.
What are the key properties of ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate?
ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate has a molecular weight of 367.25 g/mol, XLogP of -1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 23271569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).