[[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

C30H55N10O17P3S — CID 14586024

About [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

[[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 14586024) has the molecular formula C30H55N10O17P3S and a molecular weight of 952.81 g/mol. Its IUPAC name is [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 14586024
• Molecular Formula: C30H55N10O17P3S
• Molecular Weight: 952.81 g/mol
• Exact Mass: 952.27
• IUPAC Name: [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCN
• InChI: InChI=1S/C30H55N10O17P3S/c1-30(2,25(44)28(45)36-11-6-20(41)35-12-13-61-15-21(42)34-10-5-9-33-8-4-3-7-31)16-54-60(51,52)57-59(49,50)53-14-19-24(56-58(46,47)48)23(43)29(55-19)40-18-39-22-26(32)37-17-38-27(22)40/h17-19,23-25,29,33,43-44H,3-16,31H2,1-2H3,(H,34,42)(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,32,37,38)(H2,46,47,48)
• InChIKey: ZOIDQTYGSTYRCU-UHFFFAOYSA-N
• XLogP: -2.03
• TPSA: 413.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.81
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	12
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 [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (CID 14586024) is [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCN.

What is the InChIKey of [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is ZOIDQTYGSTYRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N10O17P3S/c1-30(2,25(44)28(45)36-11-6-20(41)35-12-13-61-15-21(42)34-10-5-9-33-8-4-3-7-31)16-54-60(51,52)57-59(49,50)53-14-19-24(56-58(46,47)48)23(43)29(55-19)40-18-39-22-26(32)37-17-38-27(22)40/h17-19,23-25,29,33,43-44H,3-16,31H2,1-2H3,(H,34,42)(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,32,37,38)(H2,46,47,48).

What are the key properties of [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

[[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 952.81 g/mol, XLogP of -2.03, 29 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[3-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 14586024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).