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

C10H12MoN5O7PS3 — CID 139031809

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

(5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;oxo(sulfanylidene)molybdenum(2+) (PubChem CID 139031809) has the molecular formula C10H12MoN5O7PS3 and a molecular weight of 537.35 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;oxo(sulfanylidene)molybdenum(2+).

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;oxo(sulfanylidene)molybdenum(2+)
• PubChem CID: 139031809
• Molecular Formula: C10H12MoN5O7PS3
• Molecular Weight: 537.35 g/mol
• Exact Mass: 538.87
• 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;oxo(sulfanylidene)molybdenum(2+)
• SMILES: Nc1nc2c(c(=O)[nH]1)N[C@H]1C([S-])=C([S-])[C@@H](COP(=O)(O)O)O[C@H]1N2.O=[Mo+2]=S
• InChI: InChI=1S/C10H14N5O6PS2.Mo.O.S/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);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1
• InChIKey: QNGJROMMAHOOFQ-JSUDGWJLSA-L
• XLogP: -0.78
• TPSA: 188.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.35
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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;oxo(sulfanylidene)molybdenum(2+)?

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;oxo(sulfanylidene)molybdenum(2+) (CID 139031809) is (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;oxo(sulfanylidene)molybdenum(2+).

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;oxo(sulfanylidene)molybdenum(2+)?

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;oxo(sulfanylidene)molybdenum(2+) is Nc1nc2c(c(=O)[nH]1)N[C@H]1C([S-])=C([S-])[C@@H](COP(=O)(O)O)O[C@H]1N2.O=[Mo+2]=S.

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;oxo(sulfanylidene)molybdenum(2+)?

The InChIKey is QNGJROMMAHOOFQ-JSUDGWJLSA-L. The full InChI is InChI=1S/C10H14N5O6PS2.Mo.O.S/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);;;/q;+2;;/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;oxo(sulfanylidene)molybdenum(2+)?

(5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;oxo(sulfanylidene)molybdenum(2+) has a molecular weight of 537.35 g/mol, XLogP of -0.78, 3 rotatable bonds, 6 hydrogen bond donors, and 12 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;oxo(sulfanylidene)molybdenum(2+) is sourced from PubChem (CID 139031809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).