[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione

C20H36N8O13P2S — CID 174977825

About [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione

[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione (PubChem CID 174977825) has the molecular formula C20H36N8O13P2S and a molecular weight of 690.57 g/mol. Its IUPAC name is [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione.

Molecular Properties

• Compound Name: [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione
• PubChem CID: 174977825
• Molecular Formula: C20H36N8O13P2S
• Molecular Weight: 690.57 g/mol
• Exact Mass: 690.16
• IUPAC Name: [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione
• SMILES: NC1CC(O)C(COP(=O)(O)OC2CC(N)OC2COP(=O)(O)OC2CC(N)OC2CO)O1.Nc1nc(=S)c2[nH]cnc2[nH]1
• InChI: InChI=1S/C15H31N3O13P2.C5H5N5S/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19;6-5-9-3-2(4(11)10-5)7-1-8-3/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24);1H,(H4,6,7,8,9,10,11)
• InChIKey: LERUGZDYXPLVCH-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 341.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.57
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione?

The IUPAC name of [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione (CID 174977825) is [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione.

What is the SMILES notation for [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione?

The canonical SMILES for [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione is NC1CC(O)C(COP(=O)(O)OC2CC(N)OC2COP(=O)(O)OC2CC(N)OC2CO)O1.Nc1nc(=S)c2[nH]cnc2[nH]1.

What is the InChIKey of [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione?

The InChIKey is LERUGZDYXPLVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O13P2.C5H5N5S/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19;6-5-9-3-2(4(11)10-5)7-1-8-3/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24);1H,(H4,6,7,8,9,10,11).

What are the key properties of [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione?

[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione has a molecular weight of 690.57 g/mol, XLogP of -1.84, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione is sourced from PubChem (CID 174977825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).