cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

C20H29N2O9P — CID 159373401

IUPACcyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
SMILESC[C@@]1(N)[C@@H]2O[P@](=O)(OCCCC(=O)OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C20H29N2O9P/c1-20(21)18-15(30-19(20)22-9-8-13(23)11-16(22)24)12-28-32(26,31-18)27-10-4-7-17(25)29-14-5-2-3-6-14/h8-9,14-15,18-19H,2-7,10-12,21H2,1H3/t15-,18-,19-,20-,32-/m1/s1
InChIKeyKHAZWYYTARUEFX-MGDNRUATSA-N
MW472.43 g/mol
LogP1.55
Rot. Bonds7

About cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (PubChem CID 159373401) has the molecular formula C20H29N2O9P and a molecular weight of 472.43 g/mol. Its IUPAC name is cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
PubChem CID159373401
Molecular FormulaC20H29N2O9P
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC Namecyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
SMILESC[C@@]1(N)[C@@H]2O[P@](=O)(OCCCC(=O)OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C20H29N2O9P/c1-20(21)18-15(30-19(20)22-9-8-13(23)11-16(22)24)12-28-32(26,31-18)27-10-4-7-17(25)29-14-5-2-3-6-14/h8-9,14-15,18-19H,2-7,10-12,21H2,1H3/t15-,18-,19-,20-,32-/m1/s1
InChIKeyKHAZWYYTARUEFX-MGDNRUATSA-N
XLogP1.55
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate with MolForge

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Related Compounds

cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 162006457
propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 160729306
cyclopentyl 5-[[(2R,4aR,6R,7R,7aR)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-hydroxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;cyclopentyl 5-[[(2S,4aR,6R,7R,7aR)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-hydroxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 6-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]hexanoate;propan-2-yl 3-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;propan-2-yl 3-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;propan-2-yl 3-[[(2R,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 161118913
cyclopentyl 5-[[(2R,4aR,6R,7R,7aR)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-hydroxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 6-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]hexanoate;propan-2-yl 3-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;propan-2-yl 3-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;propan-2-yl 2-[[(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]acetate;propan-2-yl 6-[[(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]hexanoate
CID 157285978
propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate
CID 159920920
propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 159449687
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
propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate
CID 158187726
ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 157477127
propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 160755661
propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 160755660
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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
The IUPAC name of cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (CID 159373401) is cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.
What is the SMILES notation for cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
The canonical SMILES for cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is C[C@@]1(N)[C@@H]2O[P@](=O)(OCCCC(=O)OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.
What is the InChIKey of cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
The InChIKey is KHAZWYYTARUEFX-MGDNRUATSA-N. The full InChI is InChI=1S/C20H29N2O9P/c1-20(21)18-15(30-19(20)22-9-8-13(23)11-16(22)24)12-28-32(26,31-18)27-10-4-7-17(25)29-14-5-2-3-6-14/h8-9,14-15,18-19H,2-7,10-12,21H2,1H3/t15-,18-,19-,20-,32-/m1/s1.
What are the key properties of cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate has a molecular weight of 472.43 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is sourced from PubChem (CID 159373401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).