[[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H21N6O13P3 — CID 90265430

About [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90265430) has the molecular formula C13H21N6O13P3 and a molecular weight of 562.26 g/mol. Its IUPAC name is [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 90265430
• Molecular Formula: C13H21N6O13P3
• Molecular Weight: 562.26 g/mol
• Exact Mass: 562.04
• IUPAC Name: [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1=NN(C)c2ncnc3c2N1CN3C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C13H21N6O13P3/c1-6-16-17(2)11-8-12(15-4-14-11)19(5-18(6)8)13-10(21)9(20)7(30-13)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,7,9-10,13,20-21H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H2,22,23,24)
• InChIKey: XYVSZUHVPOAHRR-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 257.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.26
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90265430) is [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1=NN(C)c2ncnc3c2N1CN3C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.

What is the InChIKey of [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XYVSZUHVPOAHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N6O13P3/c1-6-16-17(2)11-8-12(15-4-14-11)19(5-18(6)8)13-10(21)9(20)7(30-13)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,7,9-10,13,20-21H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H2,22,23,24).

What are the key properties of [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 562.26 g/mol, XLogP of -1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90265430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).