(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol

C25H33N11O4 — CID 70099154

About (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 70099154) has the molecular formula C25H33N11O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 70099154
• Molecular Formula: C25H33N11O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.27
• IUPAC Name: (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(NC5CCNC5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C25H33N11O4/c1-2-36-33-22(32-34-36)20-18(38)19(39)24(40-20)35-13-27-17-21(28-16(12-37)10-14-6-4-3-5-7-14)30-25(31-23(17)35)29-15-8-9-26-11-15/h3-7,13,15-16,18-20,24,26,37-39H,2,8-12H2,1H3,(H2,28,29,30,31)/t15?,16-,18-,19+,20-,24+/m0/s1
• InChIKey: BMGUGWJAVBJODA-NUNSXDRSSA-N
• XLogP: -0.39
• TPSA: 193.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 70099154) is (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(NC5CCNC5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is BMGUGWJAVBJODA-NUNSXDRSSA-N. The full InChI is InChI=1S/C25H33N11O4/c1-2-36-33-22(32-34-36)20-18(38)19(39)24(40-20)35-13-27-17-21(28-16(12-37)10-14-6-4-3-5-7-14)30-25(31-23(17)35)29-15-8-9-26-11-15/h3-7,13,15-16,18-20,24,26,37-39H,2,8-12H2,1H3,(H2,28,29,30,31)/t15?,16-,18-,19+,20-,24+/m0/s1.

What are the key properties of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol?

(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 551.61 g/mol, XLogP of -0.39, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70099154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).