propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate

C22H29NO11P+ — CID 163894183

IUPACpropan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate
SMILESC#C[C@]1(C)[C@@H]2O[P+](O)(OC[C@H](CC(=O)OC(C)C)OC(C)=O)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C22H29NO11P/c1-6-22(5)20-17(33-21(22)23-8-7-15(25)9-18(23)26)12-30-35(28,34-20)29-11-16(32-14(4)24)10-19(27)31-13(2)3/h1,7-8,13,16-17,20-21,28H,9-12H2,2-5H3/q+1/t16-,17+,20+,21+,22+,35?/m0/s1
InChIKeyOPNXQZMKPQNIQO-PZMSZVETSA-N
MW514.44 g/mol
LogP1.04
Rot. Bonds8

About propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate

propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate (PubChem CID 163894183) has the molecular formula C22H29NO11P+ and a molecular weight of 514.44 g/mol. Its IUPAC name is propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate
PubChem CID163894183
Molecular FormulaC22H29NO11P+
Molecular Weight514.44 g/mol
Exact Mass514.15
IUPAC Namepropan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate
SMILESC#C[C@]1(C)[C@@H]2O[P+](O)(OC[C@H](CC(=O)OC(C)C)OC(C)=O)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C22H29NO11P/c1-6-22(5)20-17(33-21(22)23-8-7-15(25)9-18(23)26)12-30-35(28,34-20)29-11-16(32-14(4)24)10-19(27)31-13(2)3/h1,7-8,13,16-17,20-21,28H,9-12H2,2-5H3/q+1/t16-,17+,20+,21+,22+,35?/m0/s1
InChIKeyOPNXQZMKPQNIQO-PZMSZVETSA-N
XLogP1.04
TPSA147.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate?
The IUPAC name of propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate (CID 163894183) is propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate.
What is the SMILES notation for propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate?
The canonical SMILES for propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate is C#C[C@]1(C)[C@@H]2O[P+](O)(OC[C@H](CC(=O)OC(C)C)OC(C)=O)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.
What is the InChIKey of propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate?
The InChIKey is OPNXQZMKPQNIQO-PZMSZVETSA-N. The full InChI is InChI=1S/C22H29NO11P/c1-6-22(5)20-17(33-21(22)23-8-7-15(25)9-18(23)26)12-30-35(28,34-20)29-11-16(32-14(4)24)10-19(27)31-13(2)3/h1,7-8,13,16-17,20-21,28H,9-12H2,2-5H3/q+1/t16-,17+,20+,21+,22+,35?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate?
propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate has a molecular weight of 514.44 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-3-acetyloxybutanoate is sourced from PubChem (CID 163894183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).