[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

C25H33FN3O11P — CID 158443829

IUPAC[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
SMILESCC#C[C@]1(O)[C@H](n2ccc3c(C)ncnc32)O[C@](F)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)[C@H]1O
InChIInChI=1S/C25H33FN3O11P/c1-7-9-24(33)22(32)25(26,40-23(24)29-10-8-18-17(6)27-12-28-19(18)29)11-37-41(34,38-13-35-20(30)15(2)3)39-14-36-21(31)16(4)5/h8,10,12,15-16,22-23,32-33H,11,13-14H2,1-6H3/t22-,23+,24+,25+/m0/s1
InChIKeyAKYYWQHVQZKPGL-ZYQDXHPFSA-N
MW601.52 g/mol
LogP2.52
Rot. Bonds12

About [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (PubChem CID 158443829) has the molecular formula C25H33FN3O11P and a molecular weight of 601.52 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
PubChem CID158443829
Molecular FormulaC25H33FN3O11P
Molecular Weight601.52 g/mol
Exact Mass601.18
IUPAC Name[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
SMILESCC#C[C@]1(O)[C@H](n2ccc3c(C)ncnc32)O[C@](F)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)[C@H]1O
InChIInChI=1S/C25H33FN3O11P/c1-7-9-24(33)22(32)25(26,40-23(24)29-10-8-18-17(6)27-12-28-19(18)29)11-37-41(34,38-13-35-20(30)15(2)3)39-14-36-21(31)16(4)5/h8,10,12,15-16,22-23,32-33H,11,13-14H2,1-6H3/t22-,23+,24+,25+/m0/s1
InChIKeyAKYYWQHVQZKPGL-ZYQDXHPFSA-N
XLogP2.52
TPSA177.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate with MolForge

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Related Compounds

[[(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
[[(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
[[(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)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 126549457
[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
[[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140875573
[[(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
[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 89101634
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 75060514
[[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
propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 159601962
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
CID 138675385

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The IUPAC name of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (CID 158443829) is [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is CC#C[C@]1(O)[C@H](n2ccc3c(C)ncnc32)O[C@](F)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The InChIKey is AKYYWQHVQZKPGL-ZYQDXHPFSA-N. The full InChI is InChI=1S/C25H33FN3O11P/c1-7-9-24(33)22(32)25(26,40-23(24)29-10-8-18-17(6)27-12-28-19(18)29)11-37-41(34,38-13-35-20(30)15(2)3)39-14-36-21(31)16(4)5/h8,10,12,15-16,22-23,32-33H,11,13-14H2,1-6H3/t22-,23+,24+,25+/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate has a molecular weight of 601.52 g/mol, XLogP of 2.52, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 158443829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).