[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate

C21H32FN2O15P — CID 144828889

IUPAC[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOP(=O)(OCOC(=O)OCCOC)OC[C@]1(CF)C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C21H32FN2O15P/c1-15-10-21(11-22,39-17(15)24-5-4-16(25)23-18(24)26)12-36-40(29,37-13-34-19(27)32-8-6-30-2)38-14-35-20(28)33-9-7-31-3/h4-5,15,17H,6-14H2,1-3H3,(H,23,25,26)/t15-,17+,21+/m0/s1
InChIKeyYWMBISNPQMKDML-LUQKVYGDSA-N
MW602.46 g/mol
LogP1.47
Rot. Bonds17

About [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate

[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate (PubChem CID 144828889) has the molecular formula C21H32FN2O15P and a molecular weight of 602.46 g/mol. Its IUPAC name is [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
PubChem CID144828889
Molecular FormulaC21H32FN2O15P
Molecular Weight602.46 g/mol
Exact Mass602.15
IUPAC Name[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOP(=O)(OCOC(=O)OCCOC)OC[C@]1(CF)C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C21H32FN2O15P/c1-15-10-21(11-22,39-17(15)24-5-4-16(25)23-18(24)26)12-36-40(29,37-13-34-19(27)32-8-6-30-2)38-14-35-20(28)33-9-7-31-3/h4-5,15,17H,6-14H2,1-3H3,(H,23,25,26)/t15-,17+,21+/m0/s1
InChIKeyYWMBISNPQMKDML-LUQKVYGDSA-N
XLogP1.47
TPSA198.37 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
CID 123161775
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate
CID 123883629
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate
CID 118596048
S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
CID 123301172
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[[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
1-[(2R,3S,5S)-5-(fluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170217992
[[(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
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123773219
[[(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
[[(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
1-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145071280

Frequently Asked Questions

What is the IUPAC name of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The IUPAC name of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate (CID 144828889) is [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate.
What is the SMILES notation for [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The canonical SMILES for [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate is COCCOC(=O)OCOP(=O)(OCOC(=O)OCCOC)OC[C@]1(CF)C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The InChIKey is YWMBISNPQMKDML-LUQKVYGDSA-N. The full InChI is InChI=1S/C21H32FN2O15P/c1-15-10-21(11-22,39-17(15)24-5-4-16(25)23-18(24)26)12-36-40(29,37-13-34-19(27)32-8-6-30-2)38-14-35-20(28)33-9-7-31-3/h4-5,15,17H,6-14H2,1-3H3,(H,23,25,26)/t15-,17+,21+/m0/s1.
What are the key properties of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate has a molecular weight of 602.46 g/mol, XLogP of 1.47, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate is sourced from PubChem (CID 144828889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).