[(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

C18H20N6O8 — CID 153282960

IUPAC[(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
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cc(=O)[nH]o3)c3cnc(N)nc32)O1
InChIInChI=1S/C18H20N6O8/c1-8(25)29-7-11-3-13(30-9(2)26)16(31-11)24-15-12(5-20-17(19)21-15)23(18(24)28)6-10-4-14(27)22-32-10/h4-5,11,13,16H,3,6-7H2,1-2H3,(H,22,27)(H2,19,20,21)/t11-,13+,16+/m0/s1
InChIKeyQCIIOJUVFILVHW-NORZTCDRSA-N
MW448.39 g/mol
LogP-0.71
Rot. Bonds6

About [(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

[(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 (PubChem CID 153282960) has the molecular formula C18H20N6O8 and a molecular weight of 448.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID153282960
Molecular FormulaC18H20N6O8
Molecular Weight448.39 g/mol
Exact Mass448.13
IUPAC Name[(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
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cc(=O)[nH]o3)c3cnc(N)nc32)O1
InChIInChI=1S/C18H20N6O8/c1-8(25)29-7-11-3-13(30-9(2)26)16(31-11)24-15-12(5-20-17(19)21-15)23(18(24)28)6-10-4-14(27)22-32-10/h4-5,11,13,16H,3,6-7H2,1-2H3,(H,22,27)(H2,19,20,21)/t11-,13+,16+/m0/s1
InChIKeyQCIIOJUVFILVHW-NORZTCDRSA-N
XLogP-0.71
TPSA186.56 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Launch Full Analysis

Related Compounds

[(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-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-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
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-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282923
[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 153282919
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
CID 175096339
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175102138
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100466
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100178

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cc(=O)[nH]o3)c3cnc(N)nc32)O1.
What is the InChIKey of [(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?
The InChIKey is QCIIOJUVFILVHW-NORZTCDRSA-N. The full InChI is InChI=1S/C18H20N6O8/c1-8(25)29-7-11-3-13(30-9(2)26)16(31-11)24-15-12(5-20-17(19)21-15)23(18(24)28)6-10-4-14(27)22-32-10/h4-5,11,13,16H,3,6-7H2,1-2H3,(H,22,27)(H2,19,20,21)/t11-,13+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.39 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 153282960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).