[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate

C15H16IN4O8P — CID 140510428

About [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 140510428) has the molecular formula C15H16IN4O8P and a molecular weight of 538.19 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 140510428
• Molecular Formula: C15H16IN4O8P
• Molecular Weight: 538.19 g/mol
• Exact Mass: 537.98
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc2c(I)cc3c(=O)[nH]ncc(n1)c23
• InChI: InChI=1S/C15H16IN4O8P/c1-15(23)12(21)10(5-27-29(24,25)26)28-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1
• InChIKey: SOJBLDKBWHPKIV-PZTHBURQSA-N
• XLogP: -0.00
• TPSA: 180.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.19
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 140510428) is [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc2c(I)cc3c(=O)[nH]ncc(n1)c23.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is SOJBLDKBWHPKIV-PZTHBURQSA-N. The full InChI is InChI=1S/C15H16IN4O8P/c1-15(23)12(21)10(5-27-29(24,25)26)28-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 538.19 g/mol, XLogP of -0.00, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 140510428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).