azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate

C50H93N7O15P2S2 — CID 163453500

About azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate

azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate (PubChem CID 163453500) has the molecular formula C50H93N7O15P2S2 and a molecular weight of 1158.41 g/mol. Its IUPAC name is azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate.

Molecular Properties

• Compound Name: azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate
• PubChem CID: 163453500
• Molecular Formula: C50H93N7O15P2S2
• Molecular Weight: 1158.41 g/mol
• Exact Mass: 1157.56
• IUPAC Name: azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate
• SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)([O-])OCCCS(=O)(=O)CCCCCCCCCCC2CCC2)c(=O)n1.Nc1ccn(C[C@H]2COP(=O)(OCCCS(=O)(=O)CCCCCCCCCCC3CCC3)CO2)c(=O)n1.[NH4+]
• InChI: InChI=1S/C25H46N3O8PS.C25H44N3O7PS.H3N/c26-24-14-15-28(25(30)27-24)19-23(20-29)35-21-37(31,32)36-16-10-18-38(33,34)17-8-6-4-2-1-3-5-7-11-22-12-9-13-22;26-24-14-15-28(25(29)27-24)19-23-20-35-36(30,21-33-23)34-16-10-18-37(31,32)17-8-6-4-2-1-3-5-7-11-22-12-9-13-22;/h14-15,22-23,29H,1-13,16-21H2,(H,31,32)(H2,26,27,30);14-15,22-23H,1-13,16-21H2,(H2,26,27,29);1H3/t23-;23-,36?;/m00./s1
• InChIKey: GXQPBRICYGZCOZ-IZSMPIPHSA-N
• XLogP: 7.75
• TPSA: 350.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.41
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate?

The IUPAC name of azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate (CID 163453500) is azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate.

What is the SMILES notation for azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate?

The canonical SMILES for azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate is Nc1ccn(C[C@@H](CO)OCP(=O)([O-])OCCCS(=O)(=O)CCCCCCCCCCC2CCC2)c(=O)n1.Nc1ccn(C[C@H]2COP(=O)(OCCCS(=O)(=O)CCCCCCCCCCC3CCC3)CO2)c(=O)n1.[NH4+].

What is the InChIKey of azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate?

The InChIKey is GXQPBRICYGZCOZ-IZSMPIPHSA-N. The full InChI is InChI=1S/C25H46N3O8PS.C25H44N3O7PS.H3N/c26-24-14-15-28(25(30)27-24)19-23(20-29)35-21-37(31,32)36-16-10-18-38(33,34)17-8-6-4-2-1-3-5-7-11-22-12-9-13-22;26-24-14-15-28(25(29)27-24)19-23-20-35-36(30,21-33-23)34-16-10-18-37(31,32)17-8-6-4-2-1-3-5-7-11-22-12-9-13-22;/h14-15,22-23,29H,1-13,16-21H2,(H,31,32)(H2,26,27,30);14-15,22-23H,1-13,16-21H2,(H2,26,27,29);1H3/t23-;23-,36?;/m00./s1.

What are the key properties of azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate?

azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate has a molecular weight of 1158.41 g/mol, XLogP of 7.75, 40 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate is sourced from PubChem (CID 163453500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).