propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate

C21H27N2O9P — CID 146671131

IUPACpropan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate
SMILESC#C[C@@]1(C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]2C3O[P@](=O)(OCC(C)CCC(=O)OC(C)C)OC321
InChIInChI=1S/C21H27N2O9P/c1-6-20(5)18(23-10-9-14(24)22-19(23)26)30-16-17-21(16,20)32-33(27,31-17)28-11-13(4)7-8-15(25)29-12(2)3/h1,9-10,12-13,16-18H,7-8,11H2,2-5H3,(H,22,24,26)/t13?,16-,17?,18-,20+,21?,33+/m1/s1
InChIKeyJBOYEUZHFNYYJH-JPHMDVLKSA-N
MW482.43 g/mol
LogP1.73
Rot. Bonds8

About propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate

propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate (PubChem CID 146671131) has the molecular formula C21H27N2O9P and a molecular weight of 482.43 g/mol. Its IUPAC name is propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate
PubChem CID146671131
Molecular FormulaC21H27N2O9P
Molecular Weight482.43 g/mol
Exact Mass482.15
IUPAC Namepropan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate
SMILESC#C[C@@]1(C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]2C3O[P@](=O)(OCC(C)CCC(=O)OC(C)C)OC321
InChIInChI=1S/C21H27N2O9P/c1-6-20(5)18(23-10-9-14(24)22-19(23)26)30-16-17-21(16,20)32-33(27,31-17)28-11-13(4)7-8-15(25)29-12(2)3/h1,9-10,12-13,16-18H,7-8,11H2,2-5H3,(H,22,24,26)/t13?,16-,17?,18-,20+,21?,33+/m1/s1
InChIKeyJBOYEUZHFNYYJH-JPHMDVLKSA-N
XLogP1.73
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate with MolForge

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Related Compounds

propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate
CID 163715497
propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate
CID 146671305
propan-2-yl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366427
propan-2-yl (3R)-4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate
CID 146671235
propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-acetyloxybutanoate
CID 146671214
propan-2-yl 3-[[(4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 139366452
propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366165
propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366271
propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 146671248
propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methylpentanoate
CID 146671277
propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate
CID 146671237
methyl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 139366352

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate?
The IUPAC name of propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate (CID 146671131) is propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate?
The canonical SMILES for propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate is C#C[C@@]1(C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]2C3O[P@](=O)(OCC(C)CCC(=O)OC(C)C)OC321.
What is the InChIKey of propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate?
The InChIKey is JBOYEUZHFNYYJH-JPHMDVLKSA-N. The full InChI is InChI=1S/C21H27N2O9P/c1-6-20(5)18(23-10-9-14(24)22-19(23)26)30-16-17-21(16,20)32-33(27,31-17)28-11-13(4)7-8-15(25)29-12(2)3/h1,9-10,12-13,16-18H,7-8,11H2,2-5H3,(H,22,24,26)/t13?,16-,17?,18-,20+,21?,33+/m1/s1.
What are the key properties of propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate?
propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate has a molecular weight of 482.43 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[(1S,3S,6R,8R,9R)-8-(2,4-dioxopyrimidin-1-yl)-9-ethynyl-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-4-methylpentanoate is sourced from PubChem (CID 146671131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).