[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate

C17H21N5O8 — CID 137149025

IUPAC[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@]1(CO)OC(C)=O
InChIInChI=1S/C17H21N5O8/c1-7(2)13(26)20-16-19-12-10(14(27)21-16)18-6-22(12)15-11(28-8(3)24)17(5-23,30-15)29-9(4)25/h6-7,11,15,23H,5H2,1-4H3,(H2,19,20,21,26,27)/t11-,15+,17+/m0/s1
InChIKeyRXTGYGCMHYRZNZ-UXEPBGEESA-N
MW423.38 g/mol
LogP-0.57
Rot. Bonds6

About [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate

[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate (PubChem CID 137149025) has the molecular formula C17H21N5O8 and a molecular weight of 423.38 g/mol. Its IUPAC name is [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
PubChem CID137149025
Molecular FormulaC17H21N5O8
Molecular Weight423.38 g/mol
Exact Mass423.14
IUPAC Name[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@]1(CO)OC(C)=O
InChIInChI=1S/C17H21N5O8/c1-7(2)13(26)20-16-19-12-10(14(27)21-16)18-6-22(12)15-11(28-8(3)24)17(5-23,30-15)29-9(4)25/h6-7,11,15,23H,5H2,1-4H3,(H2,19,20,21,26,27)/t11-,15+,17+/m0/s1
InChIKeyRXTGYGCMHYRZNZ-UXEPBGEESA-N
XLogP-0.57
TPSA174.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 136987342
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 139320553
2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
CID 174218658
(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
CID 166026691
N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137315150
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174012162
[(2R,3S,5R)-4,4-difluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146503130
N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate (CID 137149025) is [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@]1(CO)OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate?
The InChIKey is RXTGYGCMHYRZNZ-UXEPBGEESA-N. The full InChI is InChI=1S/C17H21N5O8/c1-7(2)13(26)20-16-19-12-10(14(27)21-16)18-6-22(12)15-11(28-8(3)24)17(5-23,30-15)29-9(4)25/h6-7,11,15,23H,5H2,1-4H3,(H2,19,20,21,26,27)/t11-,15+,17+/m0/s1.
What are the key properties of [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate?
[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate has a molecular weight of 423.38 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate is sourced from PubChem (CID 137149025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).