1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C27H32IN8O12P — CID 142186466

About 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 142186466) has the molecular formula C27H32IN8O12P and a molecular weight of 818.47 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 142186466
• Molecular Formula: C27H32IN8O12P
• Molecular Weight: 818.47 g/mol
• Exact Mass: 818.09
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(NCc3cccc4c3OCO4)OC3CC(N4I=Nc5c4nc(N)[nH]c5=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H32IN8O12P/c1-12-8-35(27(41)33-24(12)39)19-5-14(38)18(47-19)10-45-49(42,30-7-13-3-2-4-15-22(13)44-11-43-15)48-16-6-20(46-17(16)9-37)36-23-21(34-28-36)25(40)32-26(29)31-23/h2-4,8,14,16-20,37-38H,5-7,9-11H2,1H3,(H,30,42)(H,33,39,41)(H3,29,31,32,40)/t14?,16?,17-,18-,19-,20?,49?/m1/s1
• InChIKey: HDAGYPBNJAAAIP-SHTNMNOSSA-N
• XLogP: 0.52
• TPSA: 267.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.47
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 142186466) is 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(NCc3cccc4c3OCO4)OC3CC(N4I=Nc5c4nc(N)[nH]c5=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HDAGYPBNJAAAIP-SHTNMNOSSA-N. The full InChI is InChI=1S/C27H32IN8O12P/c1-12-8-35(27(41)33-24(12)39)19-5-14(38)18(47-19)10-45-49(42,30-7-13-3-2-4-15-22(13)44-11-43-15)48-16-6-20(46-17(16)9-37)36-23-21(34-28-36)25(40)32-26(29)31-23/h2-4,8,14,16-20,37-38H,5-7,9-11H2,1H3,(H,30,42)(H,33,39,41)(H3,29,31,32,40)/t14?,16?,17-,18-,19-,20?,49?/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 818.47 g/mol, XLogP of 0.52, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R)-5-(3-amino-5-oxo-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 142186466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).