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

C26H34N8O5 — CID 70021814

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

(2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (PubChem CID 70021814) has the molecular formula C26H34N8O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70021814
• Molecular Formula: C26H34N8O5
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.27
• IUPAC Name: (2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
• SMILES: CCC(CC)Nc1nc(N(CO)CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](c2nc(C)no2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H34N8O5/c1-4-17(5-2)29-22-18-23(31-26(30-22)33(14-35)12-11-16-9-7-6-8-10-16)34(13-27-18)25-20(37)19(36)21(38-25)24-28-15(3)32-39-24/h6-10,13,17,19-21,25,35-37H,4-5,11-12,14H2,1-3H3,(H,29,30,31)/t19-,20+,21-,25+/m0/s1
• InChIKey: AODNSRZKOPWLTF-UGCAPWQASA-N
• XLogP: 2.11
• TPSA: 167.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (CID 70021814) is (2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is CCC(CC)Nc1nc(N(CO)CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](c2nc(C)no2)[C@@H](O)[C@H]1O.

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

The InChIKey is AODNSRZKOPWLTF-UGCAPWQASA-N. The full InChI is InChI=1S/C26H34N8O5/c1-4-17(5-2)29-22-18-23(31-26(30-22)33(14-35)12-11-16-9-7-6-8-10-16)34(13-27-18)25-20(37)19(36)21(38-25)24-28-15(3)32-39-24/h6-10,13,17,19-21,25,35-37H,4-5,11-12,14H2,1-3H3,(H,29,30,31)/t19-,20+,21-,25+/m0/s1.

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

(2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol has a molecular weight of 538.61 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70021814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).