propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C19H29N2O8P — CID 170116400

IUPACpropan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCc1cn([C@H]2C[C@@H]3OP(=O)(OCCC(C)C(=O)OC(C)C)OC[C@H]3O2)c(=O)nc1C
InChIInChI=1S/C19H29N2O8P/c1-11(2)27-18(22)12(3)6-7-25-30(24)26-10-16-15(29-30)8-17(28-16)21-9-13(4)14(5)20-19(21)23/h9,11-12,15-17H,6-8,10H2,1-5H3/t12?,15-,16+,17+,30?/m0/s1
InChIKeyOKDKLYHYVZNHSD-NFSZWGFYSA-N
MW444.42 g/mol
LogP2.67
Rot. Bonds7

About propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 170116400) has the molecular formula C19H29N2O8P and a molecular weight of 444.42 g/mol. Its IUPAC name is propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
PubChem CID170116400
Molecular FormulaC19H29N2O8P
Molecular Weight444.42 g/mol
Exact Mass444.17
IUPAC Namepropan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCc1cn([C@H]2C[C@@H]3OP(=O)(OCCC(C)C(=O)OC(C)C)OC[C@H]3O2)c(=O)nc1C
InChIInChI=1S/C19H29N2O8P/c1-11(2)27-18(22)12(3)6-7-25-30(24)26-10-16-15(29-30)8-17(28-16)21-9-13(4)14(5)20-19(21)23/h9,11-12,15-17H,6-8,10H2,1-5H3/t12?,15-,16+,17+,30?/m0/s1
InChIKeyOKDKLYHYVZNHSD-NFSZWGFYSA-N
XLogP2.67
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate with MolForge

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Related Compounds

propan-2-yl (2R)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134571190
ethyl (2R)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134571209
ethyl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134571221
propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134571228
propan-2-yl 4-[[(4aR,6R,7aS)-6-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 157744325
ethyl 4-[[(4aS,6S,7aR)-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 161910773
propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 157117772
propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 157263558
propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 157263559
propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 160910824
propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-hydroxy-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 161649262
propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-hydroxy-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 161649263

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The IUPAC name of propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 170116400) is propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.
What is the SMILES notation for propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The canonical SMILES for propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is Cc1cn([C@H]2C[C@@H]3OP(=O)(OCCC(C)C(=O)OC(C)C)OC[C@H]3O2)c(=O)nc1C.
What is the InChIKey of propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The InChIKey is OKDKLYHYVZNHSD-NFSZWGFYSA-N. The full InChI is InChI=1S/C19H29N2O8P/c1-11(2)27-18(22)12(3)6-7-25-30(24)26-10-16-15(29-30)8-17(28-16)21-9-13(4)14(5)20-19(21)23/h9,11-12,15-17H,6-8,10H2,1-5H3/t12?,15-,16+,17+,30?/m0/s1.
What are the key properties of propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 444.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 170116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).