[(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C20H30ClN5O10S2 — CID 90125441

IUPAC[(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCCCO[C@@H]1C(COS(C)(=O)=O)(COS(C)(=O)=O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)C1(C)OC(C)=O
InChIInChI=1S/C20H30ClN5O10S2/c1-6-7-8-32-16-19(3,35-12(2)27)17(26-11-23-13-14(21)24-18(22)25-15(13)26)36-20(16,9-33-37(4,28)29)10-34-38(5,30)31/h11,16-17H,6-10H2,1-5H3,(H2,22,24,25)/t16-,17+,19?/m0/s1
InChIKeyRHVZLEYXMHFPRY-PZEDNMLSSA-N
MW600.07 g/mol
LogP0.79
Rot. Bonds12

About [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 90125441) has the molecular formula C20H30ClN5O10S2 and a molecular weight of 600.07 g/mol. Its IUPAC name is [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID90125441
Molecular FormulaC20H30ClN5O10S2
Molecular Weight600.07 g/mol
Exact Mass599.11
IUPAC Name[(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCCCO[C@@H]1C(COS(C)(=O)=O)(COS(C)(=O)=O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)C1(C)OC(C)=O
InChIInChI=1S/C20H30ClN5O10S2/c1-6-7-8-32-16-19(3,35-12(2)27)17(26-11-23-13-14(21)24-18(22)25-15(13)26)36-20(16,9-33-37(4,28)29)10-34-38(5,30)31/h11,16-17H,6-10H2,1-5H3,(H2,22,24,25)/t16-,17+,19?/m0/s1
InChIKeyRHVZLEYXMHFPRY-PZEDNMLSSA-N
XLogP0.79
TPSA201.12 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.07
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 118633386
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87843644
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
6-chloro-9-pentylpurin-2-amine
CID 139201177
[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 4269989
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 90125441) is [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CCCCO[C@@H]1C(COS(C)(=O)=O)(COS(C)(=O)=O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)C1(C)OC(C)=O.
What is the InChIKey of [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is RHVZLEYXMHFPRY-PZEDNMLSSA-N. The full InChI is InChI=1S/C20H30ClN5O10S2/c1-6-7-8-32-16-19(3,35-12(2)27)17(26-11-23-13-14(21)24-18(22)25-15(13)26)36-20(16,9-33-37(4,28)29)10-34-38(5,30)31/h11,16-17H,6-10H2,1-5H3,(H2,22,24,25)/t16-,17+,19?/m0/s1.
What are the key properties of [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 600.07 g/mol, XLogP of 0.79, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 90125441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).