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

C28H35N11O6 — CID 57223169

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

[(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate (PubChem CID 57223169) has the molecular formula C28H35N11O6 and a molecular weight of 621.66 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
• PubChem CID: 57223169
• Molecular Formula: C28H35N11O6
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.28
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
• SMILES: CCN(c1nc(N[C@H](CO)Cc2ccccc2)c2ncn([C@@H]3O[C@H](c4nnn(C)n4)[C@@H](OC=O)[C@H]3OC=O)c2n1)C1CCCN1
• InChI: InChI=1S/C28H35N11O6/c1-3-38(19-10-7-11-29-19)28-32-24(31-18(13-40)12-17-8-5-4-6-9-17)20-26(33-28)39(14-30-20)27-23(44-16-42)21(43-15-41)22(45-27)25-34-36-37(2)35-25/h4-6,8-9,14-16,18-19,21-23,27,29,40H,3,7,10-13H2,1-2H3,(H,31,32,33)/t18-,19?,21+,22-,23+,27+/m0/s1
• InChIKey: SLQTULZYLZBITP-KRPWIOJKSA-N
• XLogP: 0.25
• TPSA: 196.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	0.25
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)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate (CID 57223169) is [(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate is CCN(c1nc(N[C@H](CO)Cc2ccccc2)c2ncn([C@@H]3O[C@H](c4nnn(C)n4)[C@@H](OC=O)[C@H]3OC=O)c2n1)C1CCCN1.

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

The InChIKey is SLQTULZYLZBITP-KRPWIOJKSA-N. The full InChI is InChI=1S/C28H35N11O6/c1-3-38(19-10-7-11-29-19)28-32-24(31-18(13-40)12-17-8-5-4-6-9-17)20-26(33-28)39(14-30-20)27-23(44-16-42)21(43-15-41)22(45-27)25-34-36-37(2)35-25/h4-6,8-9,14-16,18-19,21-23,27,29,40H,3,7,10-13H2,1-2H3,(H,31,32,33)/t18-,19?,21+,22-,23+,27+/m0/s1.

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

[(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate has a molecular weight of 621.66 g/mol, XLogP of 0.25, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-[ethyl(pyrrolidin-2-yl)amino]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate is sourced from PubChem (CID 57223169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).