(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol

C23H26N8O3S — CID 177379621

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol (PubChem CID 177379621) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol
• PubChem CID: 177379621
• Molecular Formula: C23H26N8O3S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.18
• IUPAC Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(-c3cncnc3)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H26N8O3S/c24-21-18-22(29-12-28-21)31(13-30-18)23-20(33)19(32)17(34-23)10-35-5-4-25-7-14-2-1-3-15(6-14)16-8-26-11-27-9-16/h1-3,6,8-9,11-13,17,19-20,23,25,32-33H,4-5,7,10H2,(H2,24,28,29)/t17-,19-,20-,23-/m1/s1
• InChIKey: FCFWTYCVBCBOQB-ZDXOVATRSA-N
• XLogP: 1.01
• TPSA: 157.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol (CID 177379621) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(-c3cncnc3)c2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol?

The InChIKey is FCFWTYCVBCBOQB-ZDXOVATRSA-N. The full InChI is InChI=1S/C23H26N8O3S/c24-21-18-22(29-12-28-21)31(13-30-18)23-20(33)19(32)17(34-23)10-35-5-4-25-7-14-2-1-3-15(6-14)16-8-26-11-27-9-16/h1-3,6,8-9,11-13,17,19-20,23,25,32-33H,4-5,7,10H2,(H2,24,28,29)/t17-,19-,20-,23-/m1/s1.

What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol?

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol has a molecular weight of 494.58 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 177379621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).