[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate

C17H16FN5O8S — CID 136601913

IUPAC[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc(S(=O)(=O)F)cc3)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C17H16FN5O8S/c18-32(28,29)8-3-1-7(2-4-8)16(27)30-5-9-11(24)12(25)15(31-9)23-6-20-10-13(23)21-17(19)22-14(10)26/h1-4,6,9,11-12,15,24-25H,5H2,(H3,19,21,22,26)/t9-,11?,12?,15-/m1/s1
InChIKeyMSSYMDIMEWWFAD-HGOJYGERSA-N
MW469.41 g/mol
LogP-1.16
Rot. Bonds5

About [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate (PubChem CID 136601913) has the molecular formula C17H16FN5O8S and a molecular weight of 469.41 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
PubChem CID136601913
Molecular FormulaC17H16FN5O8S
Molecular Weight469.41 g/mol
Exact Mass469.07
IUPAC Name[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc(S(=O)(=O)F)cc3)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C17H16FN5O8S/c18-32(28,29)8-3-1-7(2-4-8)16(27)30-5-9-11(24)12(25)15(31-9)23-6-20-10-13(23)21-17(19)22-14(10)26/h1-4,6,9,11-12,15,24-25H,5H2,(H3,19,21,22,26)/t9-,11?,12?,15-/m1/s1
InChIKeyMSSYMDIMEWWFAD-HGOJYGERSA-N
XLogP-1.16
TPSA199.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
CID 135513774
CID 135887834
CID 135887834
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 135566260
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate?
The IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate (CID 136601913) is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate.
What is the SMILES notation for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate?
The canonical SMILES for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate is Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc(S(=O)(=O)F)cc3)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate?
The InChIKey is MSSYMDIMEWWFAD-HGOJYGERSA-N. The full InChI is InChI=1S/C17H16FN5O8S/c18-32(28,29)8-3-1-7(2-4-8)16(27)30-5-9-11(24)12(25)15(31-9)23-6-20-10-13(23)21-17(19)22-14(10)26/h1-4,6,9,11-12,15,24-25H,5H2,(H3,19,21,22,26)/t9-,11?,12?,15-/m1/s1.
What are the key properties of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate?
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate has a molecular weight of 469.41 g/mol, XLogP of -1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate is sourced from PubChem (CID 136601913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).