[[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C22H34FN2O14P — CID 171568395

IUPAC[[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC[C@]1(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C22H34FN2O14P/c1-7-22(16(26)15(23)18(39-22)25-8-14(6)17(27)24-19(25)28)9-34-40(31,35-10-32-20(29)37-12(2)3)36-11-33-21(30)38-13(4)5/h8,12-13,15-16,18,26H,7,9-11H2,1-6H3,(H,24,27,28)/t15-,16-,18+,22+/m0/s1
InChIKeyNSSKBCQMVXQDEV-FWTHMSADSA-N
MW600.49 g/mol
LogP2.42
Rot. Bonds13

About [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 171568395) has the molecular formula C22H34FN2O14P and a molecular weight of 600.49 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID171568395
Molecular FormulaC22H34FN2O14P
Molecular Weight600.49 g/mol
Exact Mass600.17
IUPAC Name[[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC[C@]1(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C22H34FN2O14P/c1-7-22(16(26)15(23)18(39-22)25-8-14(6)17(27)24-19(25)28)9-34-40(31,35-10-32-20(29)37-12(2)3)36-11-33-21(30)38-13(4)5/h8,12-13,15-16,18,26H,7,9-11H2,1-6H3,(H,24,27,28)/t15-,16-,18+,22+/m0/s1
InChIKeyNSSKBCQMVXQDEV-FWTHMSADSA-N
XLogP2.42
TPSA200.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Related Compounds

[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 144766650
[[(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
[(3R,5S)-4-fluoro-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 145106020
1-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170213773
[[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
[[(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
[[(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
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(difluoromethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118302093
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118302564
propan-2-yl (2S)-2-[[[(3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166164354
[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;fluoromethane
CID 144985466
[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 144828796

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 171568395) is [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC[C@]1(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is NSSKBCQMVXQDEV-FWTHMSADSA-N. The full InChI is InChI=1S/C22H34FN2O14P/c1-7-22(16(26)15(23)18(39-22)25-8-14(6)17(27)24-19(25)28)9-34-40(31,35-10-32-20(29)37-12(2)3)36-11-33-21(30)38-13(4)5/h8,12-13,15-16,18,26H,7,9-11H2,1-6H3,(H,24,27,28)/t15-,16-,18+,22+/m0/s1.
What are the key properties of [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 600.49 g/mol, XLogP of 2.42, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S,5R)-2-ethyl-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 171568395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).