[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate

C17H22N4O12P2 — CID 169446155

About [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate

[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate (PubChem CID 169446155) has the molecular formula C17H22N4O12P2 and a molecular weight of 536.33 g/mol. Its IUPAC name is [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate
• PubChem CID: 169446155
• Molecular Formula: C17H22N4O12P2
• Molecular Weight: 536.33 g/mol
• Exact Mass: 536.07
• IUPAC Name: [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](COP(=O)(O)O)OP(=O)(O)O)c2cc1C
• InChI: InChI=1S/C17H22N4O12P2/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12(33-35(29,30)31)6-32-34(26,27)28/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,20,24,25)(H2,26,27,28)(H2,29,30,31)/t11-,12+,14-/m1/s1
• InChIKey: NROVZJTZFFUDOZ-MBNYWOFBSA-N
• XLogP: -1.49
• TPSA: 254.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.33
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate (CID 169446155) is [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](COP(=O)(O)O)OP(=O)(O)O)c2cc1C.

What is the InChIKey of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate?

The InChIKey is NROVZJTZFFUDOZ-MBNYWOFBSA-N. The full InChI is InChI=1S/C17H22N4O12P2/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12(33-35(29,30)31)6-32-34(26,27)28/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,20,24,25)(H2,26,27,28)(H2,29,30,31)/t11-,12+,14-/m1/s1.

What are the key properties of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate?

[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate has a molecular weight of 536.33 g/mol, XLogP of -1.49, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 169446155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).