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

C16H24N3O9P — CID 123855042

IUPACpropan-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
SMILESCC(C)OC(=O)C(C)NP1(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2CO1
InChIInChI=1S/C16H24N3O9P/c1-8(2)27-15(22)9(3)18-29(24)25-6-10-11(7-26-29)28-14(13(10)21)19-5-4-12(20)17-16(19)23/h4-5,8-11,13-14,21H,6-7H2,1-3H3,(H,18,24)(H,17,20,23)
InChIKeyKIAGUEZDVLJFLI-UHFFFAOYSA-N
MW433.35 g/mol
LogP-0.50
Rot. Bonds5

About 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

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 (PubChem CID 123855042) has the molecular formula C16H24N3O9P and a molecular weight of 433.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID123855042
Molecular FormulaC16H24N3O9P
Molecular Weight433.35 g/mol
Exact Mass433.13
IUPAC Namepropan-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
SMILESCC(C)OC(=O)C(C)NP1(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2CO1
InChIInChI=1S/C16H24N3O9P/c1-8(2)27-15(22)9(3)18-29(24)25-6-10-11(7-26-29)28-14(13(10)21)19-5-4-12(20)17-16(19)23/h4-5,8-11,13-14,21H,6-7H2,1-3H3,(H,18,24)(H,17,20,23)
InChIKeyKIAGUEZDVLJFLI-UHFFFAOYSA-N
XLogP-0.50
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
CID 118391709
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90445091
propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122453608
propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 147673454
propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 145052958
2-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-hydroxyacetamide
CID 144796916
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(3aR,5R,6R,6aR)-3,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 102450103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)C(C)NP1(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2CO1.
What is the InChIKey of 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?
The InChIKey is KIAGUEZDVLJFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N3O9P/c1-8(2)27-15(22)9(3)18-29(24)25-6-10-11(7-26-29)28-14(13(10)21)19-5-4-12(20)17-16(19)23/h4-5,8-11,13-14,21H,6-7H2,1-3H3,(H,18,24)(H,17,20,23).
What are the key properties of 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?
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 has a molecular weight of 433.35 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123855042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).