[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid

C21H33FN2O18P2 — CID 118595280

IUPAC[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid
SMILESCOC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COP(C)(=O)O)c2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C21H33FN2O18P2/c1-13(2)41-19(29)36-12-40-44(33,39-11-35-18(28)34-4)37-9-21(8-22)15(26)20(3,30)16(42-21)23-7-6-14(25)24(17(23)27)10-38-43(5,31)32/h6-7,13,15-16,26,30H,8-12H2,1-5H3,(H,31,32)/t15-,16+,20+,21+,44?/m0/s1
InChIKeyTZLJNJWOFSCWLY-UYYNUBLJSA-N
MW682.44 g/mol
LogP0.57
Rot. Bonds15

About [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid

[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid (PubChem CID 118595280) has the molecular formula C21H33FN2O18P2 and a molecular weight of 682.44 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid
PubChem CID118595280
Molecular FormulaC21H33FN2O18P2
Molecular Weight682.44 g/mol
Exact Mass682.12
IUPAC Name[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid
SMILESCOC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COP(C)(=O)O)c2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C21H33FN2O18P2/c1-13(2)41-19(29)36-12-40-44(33,39-11-35-18(28)34-4)37-9-21(8-22)15(26)20(3,30)16(42-21)23-7-6-14(25)24(17(23)27)10-38-43(5,31)32/h6-7,13,15-16,26,30H,8-12H2,1-5H3,(H,31,32)/t15-,16+,20+,21+,44?/m0/s1
InChIKeyTZLJNJWOFSCWLY-UYYNUBLJSA-N
XLogP0.57
TPSA256.04 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.44
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid with MolForge

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Related Compounds

[3-[(2R,3R,4S,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 175678008
[3-[(2R,3R,4S,5R)-5-[bis(ethoxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 175676148
[[(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
[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 144828743
[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123147895
[3-[4-acetyloxy-5-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3-hydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 123374451
[[(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
[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-3-yl] 2-(carbamoylamino)-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;hydrochloride
CID 161013467
[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate
CID 118016720
[[(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
[[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)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate
CID 118012754

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid?
The IUPAC name of [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid (CID 118595280) is [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid.
What is the SMILES notation for [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid?
The canonical SMILES for [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid is COC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COP(C)(=O)O)c2=O)[C@](C)(O)[C@@H]1O.
What is the InChIKey of [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid?
The InChIKey is TZLJNJWOFSCWLY-UYYNUBLJSA-N. The full InChI is InChI=1S/C21H33FN2O18P2/c1-13(2)41-19(29)36-12-40-44(33,39-11-35-18(28)34-4)37-9-21(8-22)15(26)20(3,30)16(42-21)23-7-6-14(25)24(17(23)27)10-38-43(5,31)32/h6-7,13,15-16,26,30H,8-12H2,1-5H3,(H,31,32)/t15-,16+,20+,21+,44?/m0/s1.
What are the key properties of [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid?
[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid has a molecular weight of 682.44 g/mol, XLogP of 0.57, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 118595280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).