azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate

C26H54NO12P — CID 164516948

About azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate

azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate (PubChem CID 164516948) has the molecular formula C26H54NO12P and a molecular weight of 608.72 g/mol. Its IUPAC name is azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
• PubChem CID: 164516948
• Molecular Formula: C26H54NO12P
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.37
• IUPAC Name: azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
• SMILES: N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(=O)(O)OC1[C@H](O)C(O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H51O12P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33;/h19,21-27,29-33H,2-18H2,1H3,(H,34,35);1H3/t19-,21?,22+,23?,24-,25-,26?;/m1./s1/i17D2,18D2,19D
• InChIKey: NPLPNLFJDNJXTK-UJIBONSISA-N
• XLogP: 2.24
• TPSA: 238.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

The IUPAC name of azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate (CID 164516948) is azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate.

What is the SMILES notation for azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

The canonical SMILES for azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate is N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(=O)(O)OC1[C@H](O)C(O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

The InChIKey is NPLPNLFJDNJXTK-UJIBONSISA-N. The full InChI is InChI=1S/C26H51O12P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33;/h19,21-27,29-33H,2-18H2,1H3,(H,34,35);1H3/t19-,21?,22+,23?,24-,25-,26?;/m1./s1/i17D2,18D2,19D;.

What are the key properties of azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate?

azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate has a molecular weight of 608.72 g/mol, XLogP of 2.24, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate is sourced from PubChem (CID 164516948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).