[(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate

C16H22N4O13P2 — CID 98174143

About [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate

[(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (PubChem CID 98174143) has the molecular formula C16H22N4O13P2 and a molecular weight of 540.32 g/mol. Its IUPAC name is [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
• PubChem CID: 98174143
• Molecular Formula: C16H22N4O13P2
• Molecular Weight: 540.32 g/mol
• Exact Mass: 540.07
• IUPAC Name: [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
• SMILES: Nc1nccc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OP(=O)(O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)O[C@H]2[C@H]1O
• InChI: InChI=1S/C16H22N4O13P2/c17-14-9-6(1-2-18-14)20(5-19-9)15-12(24)13-8(29-15)4-28-35(27,31-13)33-34(25,26)32-16-11(23)10(22)7(3-21)30-16/h1-2,5,7-8,10-13,15-16,21-24H,3-4H2,(H2,17,18)(H,25,26)/t7-,8-,10-,11-,12-,13-,15-,16+,35+/m1/s1
• InChIKey: OQRDOVWETUSZCW-AIVXNGFQSA-N
• XLogP: -1.63
• TPSA: 247.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.32
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?

The IUPAC name of [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (CID 98174143) is [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.

What is the SMILES notation for [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?

The canonical SMILES for [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is Nc1nccc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OP(=O)(O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)O[C@H]2[C@H]1O.

What is the InChIKey of [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?

The InChIKey is OQRDOVWETUSZCW-AIVXNGFQSA-N. The full InChI is InChI=1S/C16H22N4O13P2/c17-14-9-6(1-2-18-14)20(5-19-9)15-12(24)13-8(29-15)4-28-35(27,31-13)33-34(25,26)32-16-11(23)10(22)7(3-21)30-16/h1-2,5,7-8,10-13,15-16,21-24H,3-4H2,(H2,17,18)(H,25,26)/t7-,8-,10-,11-,12-,13-,15-,16+,35+/m1/s1.

What are the key properties of [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?

[(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate has a molecular weight of 540.32 g/mol, XLogP of -1.63, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is sourced from PubChem (CID 98174143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).