[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

C15H21N5O8 — CID 141145563

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCOC1(O)N=C(N)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21N5O8/c1-6(22)26-9-8(4-21)28-13(10(9)27-7(2)23)20-5-17-11-12(20)18-14(16)19-15(11,24)25-3/h5,8-10,13,21,24H,4H2,1-3H3,(H3,16,18,19)/t8-,9-,10-,13-,15?/m1/s1
InChIKeyZSVMUPZBENOTLN-BHHFKTSFSA-N
MW399.36 g/mol
LogP-1.87
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 141145563) has the molecular formula C15H21N5O8 and a molecular weight of 399.36 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID141145563
Molecular FormulaC15H21N5O8
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCOC1(O)N=C(N)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21N5O8/c1-6(22)26-9-8(4-21)28-13(10(9)27-7(2)23)20-5-17-11-12(20)18-14(16)19-15(11,24)25-3/h5,8-10,13,21,24H,4H2,1-3H3,(H3,16,18,19)/t8-,9-,10-,13-,15?/m1/s1
InChIKeyZSVMUPZBENOTLN-BHHFKTSFSA-N
XLogP-1.87
TPSA179.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.36
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate
CID 58021118
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155759815
[(2R,5R)-3,4-diacetyloxy-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 158778735
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate
CID 139663160
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 54004809
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
CID 56648421
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 141145563) is [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is COC1(O)N=C(N)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is ZSVMUPZBENOTLN-BHHFKTSFSA-N. The full InChI is InChI=1S/C15H21N5O8/c1-6(22)26-9-8(4-21)28-13(10(9)27-7(2)23)20-5-17-11-12(20)18-14(16)19-15(11,24)25-3/h5,8-10,13,21,24H,4H2,1-3H3,(H3,16,18,19)/t8-,9-,10-,13-,15?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 399.36 g/mol, XLogP of -1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 141145563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).