2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione

C14H20FN5O5 — CID 152639239

IUPAC2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
SMILESCCCCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H20FN5O5/c1-2-3-4-19-8-10(17-13(16)18-11(8)23)20(14(19)24)12-9(22)7(15)6(5-21)25-12/h6-7,9,12,21-22H,2-5H2,1H3,(H3,16,17,18,23)/t6-,7-,9-,12-/m1/s1
InChIKeyZFEUWROTDZHJKM-GRIPGOBMSA-N
MW357.34 g/mol
LogP-1.14
Rot. Bonds5

About 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione

2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione (PubChem CID 152639239) has the molecular formula C14H20FN5O5 and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
PubChem CID152639239
Molecular FormulaC14H20FN5O5
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
SMILESCCCCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H20FN5O5/c1-2-3-4-19-8-10(17-13(16)18-11(8)23)20(14(19)24)12-9(22)7(15)6(5-21)25-12/h6-7,9,12,21-22H,2-5H2,1H3,(H3,16,17,18,23)/t6-,7-,9-,12-/m1/s1
InChIKeyZFEUWROTDZHJKM-GRIPGOBMSA-N
XLogP-1.14
TPSA148.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219
4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid
CID 169281179
2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid
CID 150896807
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
methyl 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate
CID 151668534
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
2-amino-7-but-2-ynyl-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 147012311
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione?
The IUPAC name of 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione (CID 152639239) is 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione is CCCCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione?
The InChIKey is ZFEUWROTDZHJKM-GRIPGOBMSA-N. The full InChI is InChI=1S/C14H20FN5O5/c1-2-3-4-19-8-10(17-13(16)18-11(8)23)20(14(19)24)12-9(22)7(15)6(5-21)25-12/h6-7,9,12,21-22H,2-5H2,1H3,(H3,16,17,18,23)/t6-,7-,9-,12-/m1/s1.
What are the key properties of 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione?
2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione has a molecular weight of 357.34 g/mol, XLogP of -1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione is sourced from PubChem (CID 152639239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).