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

C29H34N10O5 — CID 70097955

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

(2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 70097955) has the molecular formula C29H34N10O5 and a molecular weight of 602.66 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70097955
• Molecular Formula: C29H34N10O5
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.27
• IUPAC Name: (2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: Cn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C29H34N10O5/c1-38-36-26(35-37-38)24-22(42)23(43)28(44-24)39-16-30-21-25(31-19(14-40)12-17-8-4-2-5-9-17)33-29(34-27(21)39)32-20(15-41)13-18-10-6-3-7-11-18/h2-11,16,19-20,22-24,28,40-43H,12-15H2,1H3,(H2,31,32,33,34)/t19-,20-,22-,23+,24-,28+/m0/s1
• InChIKey: CTVATCZNZUSDBL-CAJRIUSNSA-N
• XLogP: 0.37
• TPSA: 201.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (CID 70097955) is (2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is Cn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1.

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

The InChIKey is CTVATCZNZUSDBL-CAJRIUSNSA-N. The full InChI is InChI=1S/C29H34N10O5/c1-38-36-26(35-37-38)24-22(42)23(43)28(44-24)39-16-30-21-25(31-19(14-40)12-17-8-4-2-5-9-17)33-29(34-27(21)39)32-20(15-41)13-18-10-6-3-7-11-18/h2-11,16,19-20,22-24,28,40-43H,12-15H2,1H3,(H2,31,32,33,34)/t19-,20-,22-,23+,24-,28+/m0/s1.

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

(2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 602.66 g/mol, XLogP of 0.37, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70097955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).