4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium

C26H41N9O15P3+ — CID 122644542

About 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium

4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium (PubChem CID 122644542) has the molecular formula C26H41N9O15P3+ and a molecular weight of 812.58 g/mol. Its IUPAC name is 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium
• PubChem CID: 122644542
• Molecular Formula: C26H41N9O15P3+
• Molecular Weight: 812.58 g/mol
• Exact Mass: 812.19
• IUPAC Name: 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)ncnc21
• InChI: InChI=1S/C26H40N9O15P3/c1-35(2,3)11-5-4-10-33-16-31-22-23(29-15-30-24(22)33)28-9-8-27-20(37)7-6-17-13-34(26(39)32-25(17)38)21-12-18(36)19(48-21)14-47-52(43,44)50-53(45,46)49-51(40,41)42/h6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H6-,27,28,29,30,32,37,38,39,40,41,42,43,44,45,46)/p+1/b7-6+
• InChIKey: UOYJIUVPQPOCHF-VOTSOKGWSA-O
• XLogP: -0.60
• TPSA: 328.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.58
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium?

The IUPAC name of 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium (CID 122644542) is 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium.

What is the SMILES notation for 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium?

The canonical SMILES for 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium is C[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)ncnc21.

What is the InChIKey of 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium?

The InChIKey is UOYJIUVPQPOCHF-VOTSOKGWSA-O. The full InChI is InChI=1S/C26H40N9O15P3/c1-35(2,3)11-5-4-10-33-16-31-22-23(29-15-30-24(22)33)28-9-8-27-20(37)7-6-17-13-34(26(39)32-25(17)38)21-12-18(36)19(48-21)14-47-52(43,44)50-53(45,46)49-51(40,41)42/h6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H6-,27,28,29,30,32,37,38,39,40,41,42,43,44,45,46)/p+1/b7-6+.

What are the key properties of 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium?

4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium has a molecular weight of 812.58 g/mol, XLogP of -0.60, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium is sourced from PubChem (CID 122644542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).