cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C21H31N2O9P — CID 146671832

IUPACcyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCC(CCO[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(C)(C)[C@@H]2O1)C(=O)OC1CCCC1
InChIInChI=1S/C21H31N2O9P/c1-13(18(25)30-14-6-4-5-7-14)9-11-28-33(27)29-12-15-17(32-33)21(2,3)19(31-15)23-10-8-16(24)22-20(23)26/h8,10,13-15,17,19H,4-7,9,11-12H2,1-3H3,(H,22,24,26)/t13?,15-,17-,19-,33+/m1/s1
InChIKeyQYNKBBSRZNLZCO-LSVRYBGNSA-N
MW486.46 g/mol
LogP2.51
Rot. Bonds7

About cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 146671832) has the molecular formula C21H31N2O9P and a molecular weight of 486.46 g/mol. Its IUPAC name is cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
PubChem CID146671832
Molecular FormulaC21H31N2O9P
Molecular Weight486.46 g/mol
Exact Mass486.18
IUPAC Namecyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCC(CCO[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(C)(C)[C@@H]2O1)C(=O)OC1CCCC1
InChIInChI=1S/C21H31N2O9P/c1-13(18(25)30-14-6-4-5-7-14)9-11-28-33(27)29-12-15-17(32-33)21(2,3)19(31-15)23-10-8-16(24)22-20(23)26/h8,10,13-15,17,19H,4-7,9,11-12H2,1-3H3,(H,22,24,26)/t13?,15-,17-,19-,33+/m1/s1
InChIKeyQYNKBBSRZNLZCO-LSVRYBGNSA-N
XLogP2.51
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate with MolForge

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Related Compounds

cyclopentyl 5-[[(2R,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 157381867
cyclopentyl 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]-2-ethylbutanoate
CID 153499668
ethyl (2S)-4-[[(4aR,6R,7aR)-6-(2,4-dioxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 155094560
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 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 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-[[(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
ethyl 5-[[(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]pentanoate
CID 153418622
propan-2-yl 3-[[(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]-2,2-dimethylpropanoate
CID 146671755
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 2-[[(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]oxymethyl]cyclopropane-1-carboxylate
CID 146671192
ethyl 5-[[(2S,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 139366455

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The IUPAC name of cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 146671832) is cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.
What is the SMILES notation for cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The canonical SMILES for cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is CC(CCO[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(C)(C)[C@@H]2O1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The InChIKey is QYNKBBSRZNLZCO-LSVRYBGNSA-N. The full InChI is InChI=1S/C21H31N2O9P/c1-13(18(25)30-14-6-4-5-7-14)9-11-28-33(27)29-12-15-17(32-33)21(2,3)19(31-15)23-10-8-16(24)22-20(23)26/h8,10,13-15,17,19H,4-7,9,11-12H2,1-3H3,(H,22,24,26)/t13?,15-,17-,19-,33+/m1/s1.
What are the key properties of cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 486.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 146671832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).