(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate

C36H33ClF2N10O16 — CID 167602115

IUPAC(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.Cc1oc(=O)oc1COC(=O)Cl
InChIInChI=1S/C18H16FN5O8.C12H12FN5O3.C6H5ClO5/c1-3-18(6-29-16(26)28-5-9-8(2)30-17(27)31-9)10(25)4-11(32-18)24-7-21-12-13(20)22-15(19)23-14(12)24;1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18;1-3-4(2-10-5(7)8)12-6(9)11-3/h1,7,10-11,25H,4-6H2,2H3,(H2,20,22,23);1,5-7,19-20H,3-4H2,(H2,14,16,17);2H2,1H3/t10-,11+,18+;6-,7+,12+;/m00./s1
InChIKeyJWOBVSSRCPHIOC-AKIUFBMWSA-N
MW935.16 g/mol
LogP1.02
Rot. Bonds9

About (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate

(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate (PubChem CID 167602115) has the molecular formula C36H33ClF2N10O16 and a molecular weight of 935.16 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate
PubChem CID167602115
Molecular FormulaC36H33ClF2N10O16
Molecular Weight935.16 g/mol
Exact Mass934.17
IUPAC Name(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.Cc1oc(=O)oc1COC(=O)Cl
InChIInChI=1S/C18H16FN5O8.C12H12FN5O3.C6H5ClO5/c1-3-18(6-29-16(26)28-5-9-8(2)30-17(27)31-9)10(25)4-11(32-18)24-7-21-12-13(20)22-15(19)23-14(12)24;1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18;1-3-4(2-10-5(7)8)12-6(9)11-3/h1,7,10-11,25H,4-6H2,2H3,(H2,20,22,23);1,5-7,19-20H,3-4H2,(H2,14,16,17);2H2,1H3/t10-,11+,18+;6-,7+,12+;/m00./s1
InChIKeyJWOBVSSRCPHIOC-AKIUFBMWSA-N
XLogP1.02
TPSA366.92 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.16
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 155596913
[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 167602475
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 167563236
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate
CID 172707003
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3,3-diethylhex-5-enyl carbonate
CID 167223673
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
The IUPAC name of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate (CID 167602115) is (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate.
What is the SMILES notation for (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
The canonical SMILES for (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.Cc1oc(=O)oc1COC(=O)Cl.
What is the InChIKey of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
The InChIKey is JWOBVSSRCPHIOC-AKIUFBMWSA-N. The full InChI is InChI=1S/C18H16FN5O8.C12H12FN5O3.C6H5ClO5/c1-3-18(6-29-16(26)28-5-9-8(2)30-17(27)31-9)10(25)4-11(32-18)24-7-21-12-13(20)22-15(19)23-14(12)24;1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18;1-3-4(2-10-5(7)8)12-6(9)11-3/h1,7,10-11,25H,4-6H2,2H3,(H2,20,22,23);1,5-7,19-20H,3-4H2,(H2,14,16,17);2H2,1H3/t10-,11+,18+;6-,7+,12+;/m00./s1.
What are the key properties of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate has a molecular weight of 935.16 g/mol, XLogP of 1.02, 9 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate is sourced from PubChem (CID 167602115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).