[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate

C14H17N5O6 — CID 153282919

IUPAC[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)[nH]c3cnc(N)nc32)O1
InChIInChI=1S/C14H17N5O6/c1-6(20)23-5-8-3-10(24-7(2)21)12(25-8)19-11-9(17-14(19)22)4-16-13(15)18-11/h4,8,10,12H,3,5H2,1-2H3,(H,17,22)(H2,15,16,18)/t8-,10+,12+/m0/s1
InChIKeyGDXNHFUURIMAHR-MKPLZMMCSA-N
MW351.32 g/mol
LogP-0.52
Rot. Bonds4

About [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 153282919) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID153282919
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)[nH]c3cnc(N)nc32)O1
InChIInChI=1S/C14H17N5O6/c1-6(20)23-5-8-3-10(24-7(2)21)12(25-8)19-11-9(17-14(19)22)4-16-13(15)18-11/h4,8,10,12H,3,5H2,1-2H3,(H,17,22)(H2,15,16,18)/t8-,10+,12+/m0/s1
InChIKeyGDXNHFUURIMAHR-MKPLZMMCSA-N
XLogP-0.52
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282923
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(3-oxo-1,2-oxazol-5-yl)methyl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282960
ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate
CID 150735415
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283049
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
[(2R,3R,5R)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] acetate;[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one;methane
CID 159315028
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 153282919) is [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)[nH]c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is GDXNHFUURIMAHR-MKPLZMMCSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-6(20)23-5-8-3-10(24-7(2)21)12(25-8)19-11-9(17-14(19)22)4-16-13(15)18-11/h4,8,10,12H,3,5H2,1-2H3,(H,17,22)(H2,15,16,18)/t8-,10+,12+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 351.32 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).