(5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

C10H12N5O6PS2-2 — CID 135566184

About (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

(5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate (PubChem CID 135566184) has the molecular formula C10H12N5O6PS2-2 and a molecular weight of 393.34 g/mol. Its IUPAC name is (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate.

Molecular Properties

• Compound Name: (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate
• PubChem CID: 135566184
• Molecular Formula: C10H12N5O6PS2-2
• Molecular Weight: 393.34 g/mol
• Exact Mass: 393.00
• IUPAC Name: (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate
• SMILES: Nc1nc2c(c(=O)[nH]1)N[C@H]1C([S-])=C([S-])[C@@H](COP(=O)(O)O)O[C@H]1N2
• InChI: InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1
• InChIKey: HPEUEJRPDGMIMY-IFQPEPLCSA-L
• XLogP: -1.30
• TPSA: 171.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.34
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate?

The IUPAC name of (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate (CID 135566184) is (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate.

What is the SMILES notation for (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate?

The canonical SMILES for (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate is Nc1nc2c(c(=O)[nH]1)N[C@H]1C([S-])=C([S-])[C@@H](COP(=O)(O)O)O[C@H]1N2.

What is the InChIKey of (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate?

The InChIKey is HPEUEJRPDGMIMY-IFQPEPLCSA-L. The full InChI is InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1.

What are the key properties of (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate?

(5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate has a molecular weight of 393.34 g/mol, XLogP of -1.30, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate is sourced from PubChem (CID 135566184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).