[(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate

C28H35N11O6 — CID 91287060

About [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate

[(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate (PubChem CID 91287060) has the molecular formula C28H35N11O6 and a molecular weight of 621.66 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
• PubChem CID: 91287060
• Molecular Formula: C28H35N11O6
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.28
• IUPAC Name: [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
• SMILES: Cn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(NCCN5CCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1
• InChI: InChI=1S/C28H35N11O6/c1-37-35-25(34-36-37)22-21(43-16-41)23(44-17-42)27(45-22)39-15-30-20-24(31-19(14-40)13-18-7-3-2-4-8-18)32-28(33-26(20)39)29-9-12-38-10-5-6-11-38/h2-4,7-8,15-17,19,21-23,27,40H,5-6,9-14H2,1H3,(H2,29,31,32,33)/t19-,21+,22-,23+,27+/m0/s1
• InChIKey: LUPXHBXNUYEBJJ-DAPLBOTBSA-N
• XLogP: 0.23
• TPSA: 196.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

The IUPAC name of [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate (CID 91287060) is [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

The canonical SMILES for [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate is Cn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(NCCN5CCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1.

What is the InChIKey of [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

The InChIKey is LUPXHBXNUYEBJJ-DAPLBOTBSA-N. The full InChI is InChI=1S/C28H35N11O6/c1-37-35-25(34-36-37)22-21(43-16-41)23(44-17-42)27(45-22)39-15-30-20-24(31-19(14-40)13-18-7-3-2-4-8-18)32-28(33-26(20)39)29-9-12-38-10-5-6-11-38/h2-4,7-8,15-17,19,21-23,27,40H,5-6,9-14H2,1H3,(H2,29,31,32,33)/t19-,21+,22-,23+,27+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

[(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate has a molecular weight of 621.66 g/mol, XLogP of 0.23, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate is sourced from PubChem (CID 91287060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).