CID 137205865

C16H25N5Na2O16P2 — CID 137205865

About CID 137205865

CID 137205865 (PubChem CID 137205865) has the molecular formula C16H25N5Na2O16P2 and a molecular weight of 651.32 g/mol.

Molecular Properties

• Compound Name: CID 137205865
• PubChem CID: 137205865
• Molecular Formula: C16H25N5Na2O16P2
• Molecular Weight: 651.32 g/mol
• Exact Mass: 651.06
• IUPAC Name: —
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na].[Na]
• InChI: InChI=1S/C16H25N5O16P2.2Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);;/t4-,5-,7-,8-,9+,10-,11-,14-,15+;;/m1../s1
• InChIKey: IZBFRNWGUZSXEG-YBACUBMLSA-N
• XLogP: -5.39
• TPSA: 331.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.32
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 137205865?

The IUPAC name of CID 137205865 (CID 137205865) is not available.

What is the SMILES notation for CID 137205865?

The canonical SMILES for CID 137205865 is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na].[Na].

What is the InChIKey of CID 137205865?

The InChIKey is IZBFRNWGUZSXEG-YBACUBMLSA-N. The full InChI is InChI=1S/C16H25N5O16P2.2Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);;/t4-,5-,7-,8-,9+,10-,11-,14-,15+;;/m1../s1.

What are the key properties of CID 137205865?

CID 137205865 has a molecular weight of 651.32 g/mol, XLogP of -5.39, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 137205865 is sourced from PubChem (CID 137205865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).