2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate

C14H20N5O6+ — CID 136768584

IUPAC2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate
SMILESCC(=O)OCCn1c[n+]([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H19N5O6/c1-7(21)24-3-2-18-6-19(10-4-8(22)9(5-20)25-10)12-11(18)13(23)17-14(15)16-12/h6,8-10,20,22H,2-5H2,1H3,(H2-,15,16,17,23)/p+1/t8-,9+,10+/m0/s1
InChIKeyUDSALKWJBGXRQV-IVZWLZJFSA-O
MW354.34 g/mol
LogP-2.20
Rot. Bonds5

About 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate

2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate (PubChem CID 136768584) has the molecular formula C14H20N5O6+ and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate
PubChem CID136768584
Molecular FormulaC14H20N5O6+
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate
SMILESCC(=O)OCCn1c[n+]([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H19N5O6/c1-7(21)24-3-2-18-6-19(10-4-8(22)9(5-20)25-10)12-11(18)13(23)17-14(15)16-12/h6,8-10,20,22H,2-5H2,1H3,(H2-,15,16,17,23)/p+1/t8-,9+,10+/m0/s1
InChIKeyUDSALKWJBGXRQV-IVZWLZJFSA-O
XLogP-2.20
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one
CID 135849765
[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 137279691
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2-hydroxypropyl)-1H-purin-9-ium-6-one
CID 135590522
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
CID 135590523
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
CID 135590536
6-amino-2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135518230
2-amino-9-[3-hydroxy-4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 169300079
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one;imidazol-3-ide
CID 158457666
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate?
The IUPAC name of 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate (CID 136768584) is 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate.
What is the SMILES notation for 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate?
The canonical SMILES for 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate is CC(=O)OCCn1c[n+]([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate?
The InChIKey is UDSALKWJBGXRQV-IVZWLZJFSA-O. The full InChI is InChI=1S/C14H19N5O6/c1-7(21)24-3-2-18-6-19(10-4-8(22)9(5-20)25-10)12-11(18)13(23)17-14(15)16-12/h6,8-10,20,22H,2-5H2,1H3,(H2-,15,16,17,23)/p+1/t8-,9+,10+/m0/s1.
What are the key properties of 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate?
2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate has a molecular weight of 354.34 g/mol, XLogP of -2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate is sourced from PubChem (CID 136768584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).