[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate

C27H45N4O16P3 — CID 163445794

About [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate

[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate (PubChem CID 163445794) has the molecular formula C27H45N4O16P3 and a molecular weight of 774.59 g/mol. Its IUPAC name is [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate
• PubChem CID: 163445794
• Molecular Formula: C27H45N4O16P3
• Molecular Weight: 774.59 g/mol
• Exact Mass: 774.20
• IUPAC Name: [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate
• SMILES: Cc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCC(C)C)C(OP(=O)(O)O)C1O
• InChI: InChI=1S/C27H45N4O16P3/c1-16(2)8-6-9-18(32)10-7-11-19(33)24(35)27(4,5)13-44-50(41,42)47-49(39,40)43-12-20-23(46-48(36,37)38)22(34)26(45-20)31-15-30-21-17(3)28-14-29-25(21)31/h14-16,20,22-24,26,34-35H,6-13H2,1-5H3,(H,39,40)(H,41,42)(H2,36,37,38)
• InChIKey: ZVKZSPPCHQUHAP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 296.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.59
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate?

The IUPAC name of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate (CID 163445794) is [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate?

The canonical SMILES for [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate is Cc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCC(C)C)C(OP(=O)(O)O)C1O.

What is the InChIKey of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate?

The InChIKey is ZVKZSPPCHQUHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N4O16P3/c1-16(2)8-6-9-18(32)10-7-11-19(33)24(35)27(4,5)13-44-50(41,42)47-49(39,40)43-12-20-23(46-48(36,37)38)22(34)26(45-20)31-15-30-21-17(3)28-14-29-25(21)31/h14-16,20,22-24,26,34-35H,6-13H2,1-5H3,(H,39,40)(H,41,42)(H2,36,37,38).

What are the key properties of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate?

[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate has a molecular weight of 774.59 g/mol, XLogP of 2.64, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate is sourced from PubChem (CID 163445794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).