5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione

C16H21N7O7S — CID 90055730

About 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione

5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione (PubChem CID 90055730) has the molecular formula C16H21N7O7S and a molecular weight of 455.45 g/mol. Its IUPAC name is 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione
• PubChem CID: 90055730
• Molecular Formula: C16H21N7O7S
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.12
• IUPAC Name: 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COSCC2NC(=O)NC2=O)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C16H21N7O7S/c1-16(27)9(24)7(3-29-31-4-6-11(25)21-15(26)19-6)30-13(16)23-5-18-8-10(23)20-14(17)22-12(8)28-2/h5-7,9,13,24,27H,3-4H2,1-2H3,(H2,17,20,22)(H2,19,21,25,26)/t6?,7-,9-,13-,16-/m1/s1
• InChIKey: LYVOWJUYZOMZAI-SDGLDGIBSA-N
• XLogP: -1.70
• TPSA: 195.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione (CID 90055730) is 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COSCC2NC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione?

The InChIKey is LYVOWJUYZOMZAI-SDGLDGIBSA-N. The full InChI is InChI=1S/C16H21N7O7S/c1-16(27)9(24)7(3-29-31-4-6-11(25)21-15(26)19-6)30-13(16)23-5-18-8-10(23)20-14(17)22-12(8)28-2/h5-7,9,13,24,27H,3-4H2,1-2H3,(H2,17,20,22)(H2,19,21,25,26)/t6?,7-,9-,13-,16-/m1/s1.

What are the key properties of 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione?

5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione has a molecular weight of 455.45 g/mol, XLogP of -1.70, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90055730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).