[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H34FN2O12P — CID 127052775

IUPAC[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H34FN2O12P/c1-22(2,3)20(30)33-10-36-39(32,37-11-34-21(31)23(4,5)6)35-9-13-16(27)17(28)18(38-13)12-7-8-26-15(14(12)24)19(25)29/h7-8,13,16-18,27-28H,9-11H2,1-6H3,(H2,25,29)/t13-,16-,17-,18+/m1/s1
InChIKeyKASNFAXVCPJWGD-PILAGYSTSA-N
MW580.50 g/mol
LogP1.73
Rot. Bonds11

About [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 127052775) has the molecular formula C23H34FN2O12P and a molecular weight of 580.50 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID127052775
Molecular FormulaC23H34FN2O12P
Molecular Weight580.50 g/mol
Exact Mass580.18
IUPAC Name[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H34FN2O12P/c1-22(2,3)20(30)33-10-36-39(32,37-11-34-21(31)23(4,5)6)35-9-13-16(27)17(28)18(38-13)12-7-8-26-15(14(12)24)19(25)29/h7-8,13,16-18,27-28H,9-11H2,1-6H3,(H2,25,29)/t13-,16-,17-,18+/m1/s1
InChIKeyKASNFAXVCPJWGD-PILAGYSTSA-N
XLogP1.73
TPSA203.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 127052775) is [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is KASNFAXVCPJWGD-PILAGYSTSA-N. The full InChI is InChI=1S/C23H34FN2O12P/c1-22(2,3)20(30)33-10-36-39(32,37-11-34-21(31)23(4,5)6)35-9-13-16(27)17(28)18(38-13)12-7-8-26-15(14(12)24)19(25)29/h7-8,13,16-18,27-28H,9-11H2,1-6H3,(H2,25,29)/t13-,16-,17-,18+/m1/s1.
What are the key properties of [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 580.50 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 127052775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).