[(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

C20H26N6O8 — CID 172715785

IUPAC[(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
SMILESCNC(=O)C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H26N6O8/c1-8(2)17(30)24-20-23-16-13(18(31)25-20)22-7-26(16)19-15(33-10(4)28)14(32-9(3)27)11(34-19)6-12(29)21-5/h7-8,11,14-15,19H,6H2,1-5H3,(H,21,29)(H2,23,24,25,30,31)/t11-,14-,15-,19-/m1/s1
InChIKeyFVQRMCUMNAPCAM-FXRKXCAFSA-N
MW478.46 g/mol
LogP-0.39
Rot. Bonds7

About [(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

[(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 (PubChem CID 172715785) has the molecular formula C20H26N6O8 and a molecular weight of 478.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172715785
Molecular FormulaC20H26N6O8
Molecular Weight478.46 g/mol
Exact Mass478.18
IUPAC Name[(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
SMILESCNC(=O)C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H26N6O8/c1-8(2)17(30)24-20-23-16-13(18(31)25-20)22-7-26(16)19-15(33-10(4)28)14(32-9(3)27)11(34-19)6-12(29)21-5/h7-8,11,14-15,19H,6H2,1-5H3,(H,21,29)(H2,23,24,25,30,31)/t11-,14-,15-,19-/m1/s1
InChIKeyFVQRMCUMNAPCAM-FXRKXCAFSA-N
XLogP-0.39
TPSA183.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

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
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165006721
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(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-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 135533323
N-[9-[(2R,3S,5R)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
CID 170587112
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid
CID 161393454

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(=O)C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is FVQRMCUMNAPCAM-FXRKXCAFSA-N. The full InChI is InChI=1S/C20H26N6O8/c1-8(2)17(30)24-20-23-16-13(18(31)25-20)22-7-26(16)19-15(33-10(4)28)14(32-9(3)27)11(34-19)6-12(29)21-5/h7-8,11,14-15,19H,6H2,1-5H3,(H,21,29)(H2,23,24,25,30,31)/t11-,14-,15-,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 478.46 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172715785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).