dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C11H18N5O12P3 — CID 123760672

About dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 123760672) has the molecular formula C11H18N5O12P3 and a molecular weight of 505.21 g/mol. Its IUPAC name is dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 123760672
• Molecular Formula: C11H18N5O12P3
• Molecular Weight: 505.21 g/mol
• Exact Mass: 505.02
• IUPAC Name: dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CCc1ncnc2c1nnn2C1OC(COP(=O)(O)OP(=O)(O)OP(O)O)C(O)C1O
• InChI: InChI=1S/C11H18N5O12P3/c1-2-5-7-10(13-4-12-5)16(15-14-7)11-9(18)8(17)6(26-11)3-25-30(21,22)28-31(23,24)27-29(19)20/h4,6,8-9,11,17-20H,2-3H2,1H3,(H,21,22)(H,23,24)
• InChIKey: XYRZDISEUYQSQL-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 248.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	505.21
LogP ≤ 5	-1.13
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 dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 123760672) is dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CCc1ncnc2c1nnn2C1OC(COP(=O)(O)OP(=O)(O)OP(O)O)C(O)C1O.

What is the InChIKey of dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is XYRZDISEUYQSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O12P3/c1-2-5-7-10(13-4-12-5)16(15-14-7)11-9(18)8(17)6(26-11)3-25-30(21,22)28-31(23,24)27-29(19)20/h4,6,8-9,11,17-20H,2-3H2,1H3,(H,21,22)(H,23,24).

What are the key properties of dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 505.21 g/mol, XLogP of -1.13, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 123760672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).