[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C21H28FN2O15P — CID 118596044

IUPAC[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESC#C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H]1O
InChIInChI=1S/C21H28FN2O15P/c1-6-20(30)15(26)21(22,39-16(20)24-8-7-14(25)23-17(24)27)9-34-40(31,35-10-32-18(28)37-12(2)3)36-11-33-19(29)38-13(4)5/h1,7-8,12-13,15-16,26,30H,9-11H2,2-5H3,(H,23,25,27)/t15-,16?,20+,21+/m0/s1
InChIKeyVWNQGEJXJRXAGX-SIYWYLSUSA-N
MW598.43 g/mol
LogP0.65
Rot. Bonds12

About [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 118596044) has the molecular formula C21H28FN2O15P and a molecular weight of 598.43 g/mol. Its IUPAC name is [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID118596044
Molecular FormulaC21H28FN2O15P
Molecular Weight598.43 g/mol
Exact Mass598.12
IUPAC Name[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESC#C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H]1O
InChIInChI=1S/C21H28FN2O15P/c1-6-20(30)15(26)21(22,39-16(20)24-8-7-14(25)23-17(24)27)9-34-40(31,35-10-32-18(28)37-12(2)3)36-11-33-19(29)38-13(4)5/h1,7-8,12-13,15-16,26,30H,9-11H2,2-5H3,(H,23,25,27)/t15-,16?,20+,21+/m0/s1
InChIKeyVWNQGEJXJRXAGX-SIYWYLSUSA-N
XLogP0.65
TPSA220.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.43
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
CID 137381044
[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 90251398
[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123399851
[[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-3-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 147415223
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(1-propan-2-yloxycarbonyloxyethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 134359712
[[(1S,3R,4S,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,5-difluoro-4-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
CID 144985364
[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;fluoromethane
CID 144985466
[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
CID 160793668
[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 144828796
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-oxophosphanium
CID 159846945
[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 130468923
[[(2R,3R,4R,5R)-2-(1-azidoethenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 134547127

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 118596044) is [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is C#C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is VWNQGEJXJRXAGX-SIYWYLSUSA-N. The full InChI is InChI=1S/C21H28FN2O15P/c1-6-20(30)15(26)21(22,39-16(20)24-8-7-14(25)23-17(24)27)9-34-40(31,35-10-32-18(28)37-12(2)3)36-11-33-19(29)38-13(4)5/h1,7-8,12-13,15-16,26,30H,9-11H2,2-5H3,(H,23,25,27)/t15-,16?,20+,21+/m0/s1.
What are the key properties of [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 598.43 g/mol, XLogP of 0.65, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 118596044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).