(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

C23H26N6O3S — CID 154694125

About (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 154694125) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 154694125
• Molecular Formula: C23H26N6O3S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.18
• IUPAC Name: (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)C12CC1[C@@H](n1cnc3c(NC(C)C)nc(C#Cc4ccc(C)s4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C23H26N6O3S/c1-11(2)26-20-16-21(28-15(27-20)8-7-13-6-5-12(3)33-13)29(10-25-16)17-14-9-23(14,22(32)24-4)19(31)18(17)30/h5-6,10-11,14,17-19,30-31H,9H2,1-4H3,(H,24,32)(H,26,27,28)/t14?,17-,18+,19+,23?/m1/s1
• InChIKey: FVJDZRXMOVVVPD-JTLSYGMESA-N
• XLogP: 1.45
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 154694125) is (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)C12CC1[C@@H](n1cnc3c(NC(C)C)nc(C#Cc4ccc(C)s4)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is FVJDZRXMOVVVPD-JTLSYGMESA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-11(2)26-20-16-21(28-15(27-20)8-7-13-6-5-12(3)33-13)29(10-25-16)17-14-9-23(14,22(32)24-4)19(31)18(17)30/h5-6,10-11,14,17-19,30-31H,9H2,1-4H3,(H,24,32)(H,26,27,28)/t14?,17-,18+,19+,23?/m1/s1.

What are the key properties of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 154694125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).