Cyclic di-GMP sodium

C20H24N10NaO14P2 — CID 166450463

About Cyclic di-GMP sodium

Cyclic di-GMP sodium (PubChem CID 166450463) has the molecular formula C20H24N10NaO14P2 and a molecular weight of 713.41 g/mol.

Molecular Properties

• Compound Name: Cyclic di-GMP sodium
• PubChem CID: 166450463
• Molecular Formula: C20H24N10NaO14P2
• Molecular Weight: 713.41 g/mol
• Exact Mass: 713.08
• IUPAC Name: —
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.[Na]
• InChI: InChI=1S/C20H24N10O14P2.Na/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34;/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34);/t5-,6-,9-,10-,11-,12-,17-,18-;/m1./s1
• InChIKey: DHLQUXGCGZTIAW-AORRWANRSA-N
• XLogP: -3.43
• TPSA: 349.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.41
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cyclic di-GMP sodium?

The IUPAC name of Cyclic di-GMP sodium (CID 166450463) is not available.

What is the SMILES notation for Cyclic di-GMP sodium?

The canonical SMILES for Cyclic di-GMP sodium is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.[Na].

What is the InChIKey of Cyclic di-GMP sodium?

The InChIKey is DHLQUXGCGZTIAW-AORRWANRSA-N. The full InChI is InChI=1S/C20H24N10O14P2.Na/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34;/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34);/t5-,6-,9-,10-,11-,12-,17-,18-;/m1./s1.

What are the key properties of Cyclic di-GMP sodium?

Cyclic di-GMP sodium has a molecular weight of 713.41 g/mol, XLogP of -3.43, 2 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclic di-GMP sodium is sourced from PubChem (CID 166450463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).