[[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H16N5O15P3 — CID 135402007

About [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135402007) has the molecular formula C9H16N5O15P3 and a molecular weight of 527.17 g/mol. Its IUPAC name is [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 135402007
• Molecular Formula: C9H16N5O15P3
• Molecular Weight: 527.17 g/mol
• Exact Mass: 526.99
• IUPAC Name: [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(c(=O)[nH]1)N=C(C(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)N2O
• InChI: InChI=1S/C9H16N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2,5,8,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)
• InChIKey: FJABOXLKMYLFAN-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 328.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.17
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	10
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 [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135402007) is [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(c(=O)[nH]1)N=C(C(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)N2O.

What is the InChIKey of [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FJABOXLKMYLFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2,5,8,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17).

What are the key properties of [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 527.17 g/mol, XLogP of -2.98, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135402007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).