butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate

C17H26N3O9P — CID 123672974

IUPACbutyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
SMILESCCCCOC(=O)C(C)NP1(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2CO1
InChIInChI=1S/C17H26N3O9P/c1-3-4-7-26-16(23)10(2)19-30(25)27-8-11-12(9-28-30)29-15(14(11)22)20-6-5-13(21)18-17(20)24/h5-6,10-12,14-15,22H,3-4,7-9H2,1-2H3,(H,19,25)(H,18,21,24)
InChIKeyOCTJCYTTYRMCKY-UHFFFAOYSA-N
MW447.38 g/mol
LogP-0.11
Rot. Bonds7

About butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate

butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate (PubChem CID 123672974) has the molecular formula C17H26N3O9P and a molecular weight of 447.38 g/mol. Its IUPAC name is butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
PubChem CID123672974
Molecular FormulaC17H26N3O9P
Molecular Weight447.38 g/mol
Exact Mass447.14
IUPAC Namebutyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
SMILESCCCCOC(=O)C(C)NP1(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2CO1
InChIInChI=1S/C17H26N3O9P/c1-3-4-7-26-16(23)10(2)19-30(25)27-8-11-12(9-28-30)29-15(14(11)22)20-6-5-13(21)18-17(20)24/h5-6,10-12,14-15,22H,3-4,7-9H2,1-2H3,(H,19,25)(H,18,21,24)
InChIKeyOCTJCYTTYRMCKY-UHFFFAOYSA-N
XLogP-0.11
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
CID 123855042
1-(3-hydroxy-6-oxo-6-propan-2-yloxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl)pyrimidine-2,4-dione
CID 123292753
butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118465878
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 90300318
butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 25153167
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate?
The IUPAC name of butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate (CID 123672974) is butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate.
What is the SMILES notation for butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate?
The canonical SMILES for butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate is CCCCOC(=O)C(C)NP1(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2CO1.
What is the InChIKey of butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate?
The InChIKey is OCTJCYTTYRMCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3O9P/c1-3-4-7-26-16(23)10(2)19-30(25)27-8-11-12(9-28-30)29-15(14(11)22)20-6-5-13(21)18-17(20)24/h5-6,10-12,14-15,22H,3-4,7-9H2,1-2H3,(H,19,25)(H,18,21,24).
What are the key properties of butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate?
butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate has a molecular weight of 447.38 g/mol, XLogP of -0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate is sourced from PubChem (CID 123672974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).