(2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid

C24H37N9O6 — CID 70020233

About (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid

(2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid (PubChem CID 70020233) has the molecular formula C24H37N9O6 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid
• PubChem CID: 70020233
• Molecular Formula: C24H37N9O6
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.29
• IUPAC Name: (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid
• SMILES: CCC(CC)Nc1nc(NC2CCC(N)CC2)nc2c1ncn2[C@@H]1O[C@H](c2nc(C)no2)[C@@H](O)[C@H]1O.O=CO
• InChI: InChI=1S/C23H35N9O4.CH2O2/c1-4-13(5-2)27-19-15-20(30-23(29-19)28-14-8-6-12(24)7-9-14)32(10-25-15)22-17(34)16(33)18(35-22)21-26-11(3)31-36-21;2-1-3/h10,12-14,16-18,22,33-34H,4-9,24H2,1-3H3,(H2,27,28,29,30);1H,(H,2,3)/t12?,14?,16-,17+,18-,22+;/m0./s1
• InChIKey: QGZJXNFPTJTAKI-GPGHIUDKSA-N
• XLogP: 1.49
• TPSA: 219.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?

The IUPAC name of (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid (CID 70020233) is (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid.

What is the SMILES notation for (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?

The canonical SMILES for (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid is CCC(CC)Nc1nc(NC2CCC(N)CC2)nc2c1ncn2[C@@H]1O[C@H](c2nc(C)no2)[C@@H](O)[C@H]1O.O=CO.

What is the InChIKey of (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?

The InChIKey is QGZJXNFPTJTAKI-GPGHIUDKSA-N. The full InChI is InChI=1S/C23H35N9O4.CH2O2/c1-4-13(5-2)27-19-15-20(30-23(29-19)28-14-8-6-12(24)7-9-14)32(10-25-15)22-17(34)16(33)18(35-22)21-26-11(3)31-36-21;2-1-3/h10,12-14,16-18,22,33-34H,4-9,24H2,1-3H3,(H2,27,28,29,30);1H,(H,2,3)/t12?,14?,16-,17+,18-,22+;/m0./s1.

What are the key properties of (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?

(2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid has a molecular weight of 547.62 g/mol, XLogP of 1.49, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid is sourced from PubChem (CID 70020233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).