[(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C35H51N3O9P+ — CID 174002968

About [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174002968) has the molecular formula C35H51N3O9P+ and a molecular weight of 688.78 g/mol. Its IUPAC name is [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 174002968
• Molecular Formula: C35H51N3O9P+
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.34
• IUPAC Name: [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCCCOC2C(O[P+](=O)O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)C(C)(C)CCC1
• InChI: InChI=1S/C35H50N3O9P/c1-24(15-16-27-26(3)14-11-18-35(27,4)5)12-10-13-25(2)22-30(41)36-19-8-6-7-9-21-45-32-31(47-48(43)44)28(23-39)46-33(32)38-20-17-29(40)37-34(38)42/h10,12-13,15-17,20,22,28,31-33,39H,6-9,11,14,18-19,21,23H2,1-5H3,(H2-,36,37,40,41,42,43,44)/p+1/b13-10+,16-15+,24-12+,25-22+/t28-,31?,32?,33-/m1/s1
• InChIKey: RNBLABBBZMPTDG-QMXAQRELSA-O
• XLogP: 5.05
• TPSA: 169.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 174002968) is [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCCCOC2C(O[P+](=O)O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)C(C)(C)CCC1.

What is the InChIKey of [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is RNBLABBBZMPTDG-QMXAQRELSA-O. The full InChI is InChI=1S/C35H50N3O9P/c1-24(15-16-27-26(3)14-11-18-35(27,4)5)12-10-13-25(2)22-30(41)36-19-8-6-7-9-21-45-32-31(47-48(43)44)28(23-39)46-33(32)38-20-17-29(40)37-34(38)42/h10,12-13,15-17,20,22,28,31-33,39H,6-9,11,14,18-19,21,23H2,1-5H3,(H2-,36,37,40,41,42,43,44)/p+1/b13-10+,16-15+,24-12+,25-22+/t28-,31?,32?,33-/m1/s1.

What are the key properties of [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 688.78 g/mol, XLogP of 5.05, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174002968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).