[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate

C20H27N7O8 — CID 134832459

IUPAC[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
SMILESNCC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC(=O)CCC(=O)CN)C1O
InChIInChI=1S/C20H27N7O8/c21-5-10(28)1-3-13(30)33-7-12-16(32)17(35-14(31)4-2-11(29)6-22)20(34-12)27-9-26-15-18(23)24-8-25-19(15)27/h8-9,12,16-17,20,32H,1-7,21-22H2,(H2,23,24,25)/t12-,16?,17?,20-/m1/s1
InChIKeyARLQTYNJEDCIDV-ARVFOLOBSA-N
MW493.48 g/mol
LogP-2.26
Rot. Bonds12

About [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate

[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate (PubChem CID 134832459) has the molecular formula C20H27N7O8 and a molecular weight of 493.48 g/mol. Its IUPAC name is [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
PubChem CID134832459
Molecular FormulaC20H27N7O8
Molecular Weight493.48 g/mol
Exact Mass493.19
IUPAC Name[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
SMILESNCC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC(=O)CCC(=O)CN)C1O
InChIInChI=1S/C20H27N7O8/c21-5-10(28)1-3-13(30)33-7-12-16(32)17(35-14(31)4-2-11(29)6-22)20(34-12)27-9-26-15-18(23)24-8-25-19(15)27/h8-9,12,16-17,20,32H,1-7,21-22H2,(H2,23,24,25)/t12-,16?,17?,20-/m1/s1
InChIKeyARLQTYNJEDCIDV-ARVFOLOBSA-N
XLogP-2.26
TPSA237.86 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 25195267
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
CID 54046440
[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
CID 140517474
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate
CID 122194234
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate?
The IUPAC name of [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate (CID 134832459) is [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate.
What is the SMILES notation for [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate?
The canonical SMILES for [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate is NCC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC(=O)CCC(=O)CN)C1O.
What is the InChIKey of [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate?
The InChIKey is ARLQTYNJEDCIDV-ARVFOLOBSA-N. The full InChI is InChI=1S/C20H27N7O8/c21-5-10(28)1-3-13(30)33-7-12-16(32)17(35-14(31)4-2-11(29)6-22)20(34-12)27-9-26-15-18(23)24-8-25-19(15)27/h8-9,12,16-17,20,32H,1-7,21-22H2,(H2,23,24,25)/t12-,16?,17?,20-/m1/s1.
What are the key properties of [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate?
[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate has a molecular weight of 493.48 g/mol, XLogP of -2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 134832459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).