hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H34N3O9P — CID 25262184

IUPAChexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCC(C)OC(=O)C(C)NP(=O)(OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C24H34N3O9P/c1-5-6-10-17(3)34-23(29)18(4)26-37(31,36-19-11-8-7-9-12-19)33-15-21-32-14-20(35-21)27-13-16(2)22(28)25-24(27)30/h7-9,11-13,17-18,20-21H,5-6,10,14-15H2,1-4H3,(H,26,31)(H,25,28,30)/t17?,18?,20-,21-,37?/m1/s1
InChIKeyYZJFCGGTJLPEHI-PSTPIHOFSA-N
MW539.52 g/mol
LogP3.02
Rot. Bonds13

About hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 25262184) has the molecular formula C24H34N3O9P and a molecular weight of 539.52 g/mol. Its IUPAC name is hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namehexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID25262184
Molecular FormulaC24H34N3O9P
Molecular Weight539.52 g/mol
Exact Mass539.20
IUPAC Namehexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCC(C)OC(=O)C(C)NP(=O)(OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C24H34N3O9P/c1-5-6-10-17(3)34-23(29)18(4)26-37(31,36-19-11-8-7-9-12-19)33-15-21-32-14-20(35-21)27-13-16(2)22(28)25-24(27)30/h7-9,11-13,17-18,20-21H,5-6,10,14-15H2,1-4H3,(H,26,31)(H,25,28,30)/t17?,18?,20-,21-,37?/m1/s1
InChIKeyYZJFCGGTJLPEHI-PSTPIHOFSA-N
XLogP3.02
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 25260763
cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25261881
cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25261725
CID 158903644
CID 158903644
cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25261878
cyclopentyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25261728
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59847729
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
propan-2-yl (2S)-2-[[[(3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166164354
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428079
2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118910623

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 25262184) is hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCC(C)OC(=O)C(C)NP(=O)(OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1.
What is the InChIKey of hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YZJFCGGTJLPEHI-PSTPIHOFSA-N. The full InChI is InChI=1S/C24H34N3O9P/c1-5-6-10-17(3)34-23(29)18(4)26-37(31,36-19-11-8-7-9-12-19)33-15-21-32-14-20(35-21)27-13-16(2)22(28)25-24(27)30/h7-9,11-13,17-18,20-21H,5-6,10,14-15H2,1-4H3,(H,26,31)(H,25,28,30)/t17?,18?,20-,21-,37?/m1/s1.
What are the key properties of hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 539.52 g/mol, XLogP of 3.02, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 25262184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).