5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid

C15H20N6O8 — CID 136654875

IUPAC5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid
SMILESNc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CONCC(=O)CCC(=O)O)O2)c(=O)[nH]1
InChIInChI=1S/C15H20N6O8/c16-14-19-12-11(13(26)20-14)18-15(27)21(12)9-3-7(23)8(29-9)5-28-17-4-6(22)1-2-10(24)25/h7-9,17,23H,1-5H2,(H,18,27)(H,24,25)(H3,16,19,20,26)/t7-,8+,9+/m0/s1
InChIKeyHRPAKCBVRHIFJW-DJLDLDEBSA-N
MW412.36 g/mol
LogP-2.40
Rot. Bonds9

About 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid

5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid (PubChem CID 136654875) has the molecular formula C15H20N6O8 and a molecular weight of 412.36 g/mol. Its IUPAC name is 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid
PubChem CID136654875
Molecular FormulaC15H20N6O8
Molecular Weight412.36 g/mol
Exact Mass412.13
IUPAC Name5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid
SMILESNc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CONCC(=O)CCC(=O)O)O2)c(=O)[nH]1
InChIInChI=1S/C15H20N6O8/c16-14-19-12-11(13(26)20-14)18-15(27)21(12)9-3-7(23)8(29-9)5-28-17-4-6(22)1-2-10(24)25/h7-9,17,23H,1-5H2,(H,18,27)(H,24,25)(H3,16,19,20,26)/t7-,8+,9+/m0/s1
InChIKeyHRPAKCBVRHIFJW-DJLDLDEBSA-N
XLogP-2.40
TPSA214.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500412.36
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid with MolForge

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Related Compounds

2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2-amino-9-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296296
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;hydrate
CID 141452836
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 158428578
[[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135867692
[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
CID 144647875
9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296309
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 131865431
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 71313544
5-amino-3-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid?
The IUPAC name of 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid (CID 136654875) is 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid is Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CONCC(=O)CCC(=O)O)O2)c(=O)[nH]1.
What is the InChIKey of 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid?
The InChIKey is HRPAKCBVRHIFJW-DJLDLDEBSA-N. The full InChI is InChI=1S/C15H20N6O8/c16-14-19-12-11(13(26)20-14)18-15(27)21(12)9-3-7(23)8(29-9)5-28-17-4-6(22)1-2-10(24)25/h7-9,17,23H,1-5H2,(H,18,27)(H,24,25)(H3,16,19,20,26)/t7-,8+,9+/m0/s1.
What are the key properties of 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid?
5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid has a molecular weight of 412.36 g/mol, XLogP of -2.40, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid is sourced from PubChem (CID 136654875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).