[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

C21H22FN5O6 — CID 153283012

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccc(F)c3)c3cnc(N)nc32)O1
InChIInChI=1S/C21H22FN5O6/c1-11(28)31-10-15-7-17(32-12(2)29)19(33-15)27-18-16(8-24-20(23)25-18)26(21(27)30)9-13-4-3-5-14(22)6-13/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+/m0/s1
InChIKeyGNANVXSTOGIUMF-KVSKMBFKSA-N
MW459.43 g/mol
LogP1.14
Rot. Bonds6

About [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 153283012) has the molecular formula C21H22FN5O6 and a molecular weight of 459.43 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID153283012
Molecular FormulaC21H22FN5O6
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccc(F)c3)c3cnc(N)nc32)O1
InChIInChI=1S/C21H22FN5O6/c1-11(28)31-10-15-7-17(32-12(2)29)19(33-15)27-18-16(8-24-20(23)25-18)26(21(27)30)9-13-4-3-5-14(22)6-13/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+/m0/s1
InChIKeyGNANVXSTOGIUMF-KVSKMBFKSA-N
XLogP1.14
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (CID 153283012) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccc(F)c3)c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is GNANVXSTOGIUMF-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H22FN5O6/c1-11(28)31-10-15-7-17(32-12(2)29)19(33-15)27-18-16(8-24-20(23)25-18)26(21(27)30)9-13-4-3-5-14(22)6-13/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 459.43 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 153283012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).