[[(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

C22H34FN2O15P — CID 134359712

IUPAC[[(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
SMILESCC(C)OC(=O)OCOP(=O)(OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)OC(C)OC(=O)OC(C)C
InChIInChI=1S/C22H34FN2O15P/c1-12(2)36-19(29)33-11-35-41(32,40-14(5)38-20(30)37-13(3)4)34-10-22(9-23)16(27)21(6,31)17(39-22)25-8-7-15(26)24-18(25)28/h7-8,12-14,16-17,27,31H,9-11H2,1-6H3,(H,24,26,28)/t14?,16-,17+,21+,22+,41?/m0/s1
InChIKeyYPRFFLNYNSMXSR-USEGUGAPSA-N
MW616.49 g/mol
LogP1.47
Rot. Bonds13

About [[(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

[[(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 (PubChem CID 134359712) has the molecular formula C22H34FN2O15P and a molecular weight of 616.49 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID134359712
Molecular FormulaC22H34FN2O15P
Molecular Weight616.49 g/mol
Exact Mass616.17
IUPAC Name[[(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
SMILESCC(C)OC(=O)OCOP(=O)(OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)OC(C)OC(=O)OC(C)C
InChIInChI=1S/C22H34FN2O15P/c1-12(2)36-19(29)33-11-35-41(32,40-14(5)38-20(30)37-13(3)4)34-10-22(9-23)16(27)21(6,31)17(39-22)25-8-7-15(26)24-18(25)28/h7-8,12-14,16-17,27,31H,9-11H2,1-6H3,(H,24,26,28)/t14?,16-,17+,21+,22+,41?/m0/s1
InChIKeyYPRFFLNYNSMXSR-USEGUGAPSA-N
XLogP1.47
TPSA220.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.49
LogP ≤ 51.47
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'}

Analyze [[(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 with MolForge

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Related Compounds

[[(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
[[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-[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-[(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
[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
[[(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
[[(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
[[(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
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
[[(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
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
CID 123161775

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CC(C)OC(=O)OCOP(=O)(OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)OC(C)OC(=O)OC(C)C.
What is the InChIKey of [[(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?
The InChIKey is YPRFFLNYNSMXSR-USEGUGAPSA-N. The full InChI is InChI=1S/C22H34FN2O15P/c1-12(2)36-19(29)33-11-35-41(32,40-14(5)38-20(30)37-13(3)4)34-10-22(9-23)16(27)21(6,31)17(39-22)25-8-7-15(26)24-18(25)28/h7-8,12-14,16-17,27,31H,9-11H2,1-6H3,(H,24,26,28)/t14?,16-,17+,21+,22+,41?/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 616.49 g/mol, XLogP of 1.47, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 134359712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).