[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate

C27H31N7O4S — CID 70186998

About [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate

[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate (PubChem CID 70186998) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate.

Molecular Properties

• Compound Name: [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
• PubChem CID: 70186998
• Molecular Formula: C27H31N7O4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
• SMILES: [H]/N=C(\N)SCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](COC)[C@@H](O)[C@@H]3O)c2n1
• InChI: InChI=1S/C27H31N7O4S/c1-37-13-19-22(35)23(36)26(38-19)34-15-31-21-24(32-20(33-25(21)34)14-39-27(28)29)30-12-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19,22-23,26,35-36H,12-14H2,1H3,(H3,28,29)(H,30,32,33)/t19-,22-,23+,26-/m1/s1
• InChIKey: SKSANYKUZDPLEA-BLZYYQICSA-N
• XLogP: 2.46
• TPSA: 164.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate?

The IUPAC name of [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate (CID 70186998) is [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate.

What is the SMILES notation for [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate?

The canonical SMILES for [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](COC)[C@@H](O)[C@@H]3O)c2n1.

What is the InChIKey of [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate?

The InChIKey is SKSANYKUZDPLEA-BLZYYQICSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-37-13-19-22(35)23(36)26(38-19)34-15-31-21-24(32-20(33-25(21)34)14-39-27(28)29)30-12-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19,22-23,26,35-36H,12-14H2,1H3,(H3,28,29)(H,30,32,33)/t19-,22-,23+,26-/m1/s1.

What are the key properties of [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate?

[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate has a molecular weight of 549.66 g/mol, XLogP of 2.46, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate is sourced from PubChem (CID 70186998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).