[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate

C11H15N5O13P3-3 — CID 135673378

About [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate

[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate (PubChem CID 135673378) has the molecular formula C11H15N5O13P3-3 and a molecular weight of 518.19 g/mol. Its IUPAC name is [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate.

Molecular Properties

• Compound Name: [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate
• PubChem CID: 135673378
• Molecular Formula: C11H15N5O13P3-3
• Molecular Weight: 518.19 g/mol
• Exact Mass: 517.99
• IUPAC Name: [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate
• SMILES: CP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
• InChI: InChI=1S/C11H18N5O13P3/c1-30(20,21)28-32(24,25)29-31(22,23)26-2-4-6(17)7(18)10(27-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/p-3
• InChIKey: BSZNZNWGOPVOPV-UHFFFAOYSA-K
• XLogP: -3.51
• TPSA: 287.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.19
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate?

The IUPAC name of [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate (CID 135673378) is [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate.

What is the SMILES notation for [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate?

The canonical SMILES for [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate is CP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O.

What is the InChIKey of [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate?

The InChIKey is BSZNZNWGOPVOPV-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H18N5O13P3/c1-30(20,21)28-32(24,25)29-31(22,23)26-2-4-6(17)7(18)10(27-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/p-3.

What are the key properties of [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate?

[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate has a molecular weight of 518.19 g/mol, XLogP of -3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate is sourced from PubChem (CID 135673378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).