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

C21H26N10O4 — CID 10184455

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

(2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 10184455) has the molecular formula C21H26N10O4 and a molecular weight of 482.51 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 10184455
• Molecular Formula: C21H26N10O4
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.21
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12?,14-,15+,16-,20+/m0/s1
• InChIKey: FLBKPDIBGNWXMT-IKHDRVDBSA-N
• XLogP: -0.58
• TPSA: 195.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 10184455) is (2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

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

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

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

The InChIKey is FLBKPDIBGNWXMT-IKHDRVDBSA-N. The full InChI is InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12?,14-,15+,16-,20+/m0/s1.

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

(2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 482.51 g/mol, XLogP of -0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 10184455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).