[(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C17H29N4O11P2+ — CID 170315399

About [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 170315399) has the molecular formula C17H29N4O11P2+ and a molecular weight of 527.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 170315399
• Molecular Formula: C17H29N4O11P2+
• Molecular Weight: 527.38 g/mol
• Exact Mass: 527.13
• IUPAC Name: [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CCCCOC[C@H]1[C@@H](O)[C@H](n2c[n+](C)c3c(=O)[nH]c(N)cc32)O[C@@H]1COP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C17H28N4O11P2/c1-3-4-5-29-7-10-12(8-30-34(27,28)32-33(24,25)26)31-17(15(10)22)21-9-20(2)14-11(21)6-13(18)19-16(14)23/h6,9-10,12,15,17,22H,3-5,7-8H2,1-2H3,(H5-,18,19,23,24,25,26,27,28)/p+1/t10-,12-,15-,17-/m1/s1
• InChIKey: YCDPCQORBXFPJO-HDXACZHMSA-O
• XLogP: -0.35
• TPSA: 219.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 170315399) is [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CCCCOC[C@H]1[C@@H](O)[C@H](n2c[n+](C)c3c(=O)[nH]c(N)cc32)O[C@@H]1COP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is YCDPCQORBXFPJO-HDXACZHMSA-O. The full InChI is InChI=1S/C17H28N4O11P2/c1-3-4-5-29-7-10-12(8-30-34(27,28)32-33(24,25)26)31-17(15(10)22)21-9-20(2)14-11(21)6-13(18)19-16(14)23/h6,9-10,12,15,17,22H,3-5,7-8H2,1-2H3,(H5-,18,19,23,24,25,26,27,28)/p+1/t10-,12-,15-,17-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 527.38 g/mol, XLogP of -0.35, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 170315399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).