disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate

C9H14N2Na2O11P2S — CID 156594040

About disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate

disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 156594040) has the molecular formula C9H14N2Na2O11P2S and a molecular weight of 466.21 g/mol. Its IUPAC name is disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 156594040
• Molecular Formula: C9H14N2Na2O11P2S
• Molecular Weight: 466.21 g/mol
• Exact Mass: 465.96
• IUPAC Name: disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
• SMILES: O=C1CCN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)C(=S)N1.[Na+].[Na+]
• InChI: InChI=1S/C9H16N2O11P2S.2Na/c12-5-1-2-11(9(25)10-5)8-7(14)6(13)4(21-8)3-20-24(18,19)22-23(15,16)17;;/h4,6-8,13-14H,1-3H2,(H,18,19)(H,10,12,25)(H2,15,16,17);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1
• InChIKey: INPFSUMNZAJWQT-WFIJOQBCSA-L
• XLogP: -9.49
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.21
LogP ≤ 5	-9.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate (CID 156594040) is disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate is O=C1CCN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)C(=S)N1.[Na+].[Na+].

What is the InChIKey of disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is INPFSUMNZAJWQT-WFIJOQBCSA-L. The full InChI is InChI=1S/C9H16N2O11P2S.2Na/c12-5-1-2-11(9(25)10-5)8-7(14)6(13)4(21-8)3-20-24(18,19)22-23(15,16)17;;/h4,6-8,13-14H,1-3H2,(H,18,19)(H,10,12,25)(H2,15,16,17);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1.

What are the key properties of disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 466.21 g/mol, XLogP of -9.49, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 156594040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).