disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol

C10H12N5Na2O5PS — CID 90474395

About disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol

disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol (PubChem CID 90474395) has the molecular formula C10H12N5Na2O5PS and a molecular weight of 391.26 g/mol. Its IUPAC name is disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
• PubChem CID: 90474395
• Molecular Formula: C10H12N5Na2O5PS
• Molecular Weight: 391.26 g/mol
• Exact Mass: 391.01
• IUPAC Name: disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=S)O1.[Na+].[Na+]
• InChI: InChI=1S/C10H14N5O5PS.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22);;/q;2*+1/p-2/t5-,6+,7+;;/m0../s1
• InChIKey: NVKMWLTUXNYFNK-OJSHLMAWSA-L
• XLogP: -7.97
• TPSA: 154.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.26
LogP ≤ 5	-7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol?

The IUPAC name of disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol (CID 90474395) is disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol.

What is the SMILES notation for disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol?

The canonical SMILES for disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=S)O1.[Na+].[Na+].

What is the InChIKey of disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol?

The InChIKey is NVKMWLTUXNYFNK-OJSHLMAWSA-L. The full InChI is InChI=1S/C10H14N5O5PS.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22);;/q;2*+1/p-2/t5-,6+,7+;;/m0../s1.

What are the key properties of disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol?

disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol has a molecular weight of 391.26 g/mol, XLogP of -7.97, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol is sourced from PubChem (CID 90474395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).