[5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H29N2O9P — CID 130355910

About [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 130355910) has the molecular formula C17H29N2O9P and a molecular weight of 436.40 g/mol. Its IUPAC name is [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 130355910
• Molecular Formula: C17H29N2O9P
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.16
• IUPAC Name: [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OCC1OC(N2C=CC34CCCCCCC23C(O)NC4O)C(O)C1O
• InChI: InChI=1S/C17H29N2O9P/c20-11-10(9-27-29(24,25)26)28-13(12(11)21)19-8-7-16-5-3-1-2-4-6-17(16,19)15(23)18-14(16)22/h7-8,10-15,18,20-23H,1-6,9H2,(H2,24,25,26)
• InChIKey: NZIFBIXSYIOLNY-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 172.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.40
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 130355910) is [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OCC1OC(N2C=CC34CCCCCCC23C(O)NC4O)C(O)C1O.

What is the InChIKey of [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is NZIFBIXSYIOLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2O9P/c20-11-10(9-27-29(24,25)26)28-13(12(11)21)19-8-7-16-5-3-1-2-4-6-17(16,19)15(23)18-14(16)22/h7-8,10-15,18,20-23H,1-6,9H2,(H2,24,25,26).

What are the key properties of [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 436.40 g/mol, XLogP of -1.31, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(12,14-dihydroxy-9,13-diazatricyclo[6.3.3.01,8]tetradec-10-en-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 130355910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).