2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid

C23H29IN7O10P — CID 90149864

About 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid

2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid (PubChem CID 90149864) has the molecular formula C23H29IN7O10P and a molecular weight of 721.40 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid
• PubChem CID: 90149864
• Molecular Formula: C23H29IN7O10P
• Molecular Weight: 721.40 g/mol
• Exact Mass: 721.08
• IUPAC Name: 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid
• SMILES: COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(NCC(=O)O)NCC(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C23H29IN7O10P/c1-23(36)17(35)13(41-20(23)31-18-16(28-21(31)24)19(38-2)30-22(25)29-18)11-40-42(37,26-8-14(32)33)27-9-15(34)39-10-12-6-4-3-5-7-12/h3-7,13,17,20,35-36H,8-11H2,1-2H3,(H,32,33)(H2,25,29,30)(H2,26,27,37)/t13-,17-,20-,23-,42?/m1/s1
• InChIKey: HFFGQZCZMLFKIM-RAERZQOVSA-N
• XLogP: 0.16
• TPSA: 242.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.40
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid?

The IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid (CID 90149864) is 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid.

What is the SMILES notation for 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid?

The canonical SMILES for 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid is COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(NCC(=O)O)NCC(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid?

The InChIKey is HFFGQZCZMLFKIM-RAERZQOVSA-N. The full InChI is InChI=1S/C23H29IN7O10P/c1-23(36)17(35)13(41-20(23)31-18-16(28-21(31)24)19(38-2)30-22(25)29-18)11-40-42(37,26-8-14(32)33)27-9-15(34)39-10-12-6-4-3-5-7-12/h3-7,13,17,20,35-36H,8-11H2,1-2H3,(H,32,33)(H2,25,29,30)(H2,26,27,37)/t13-,17-,20-,23-,42?/m1/s1.

What are the key properties of 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid?

2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid has a molecular weight of 721.40 g/mol, XLogP of 0.16, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-oxo-2-phenylmethoxyethyl)amino]phosphoryl]amino]acetic acid is sourced from PubChem (CID 90149864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).