(2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

C27H29IN10O4 — CID 69306799

About (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 69306799) has the molecular formula C27H29IN10O4 and a molecular weight of 684.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 69306799
• Molecular Formula: C27H29IN10O4
• Molecular Weight: 684.50 g/mol
• Exact Mass: 684.14
• IUPAC Name: (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: Cn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(N(CO)CCc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C27H29IN10O4/c1-36-34-24(33-35-36)22-20(40)21(41)26(42-22)38-14-30-19-23(29-13-17-8-5-9-18(28)12-17)31-27(32-25(19)38)37(15-39)11-10-16-6-3-2-4-7-16/h2-9,12,14,20-22,26,39-41H,10-11,13,15H2,1H3,(H,29,31,32)/t20-,21+,22-,26+/m0/s1
• InChIKey: ZRTRMXNOZYEHAC-IMIIHFCZSA-N
• XLogP: 1.56
• TPSA: 172.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.50
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (CID 69306799) is (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is Cn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(N(CO)CCc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is ZRTRMXNOZYEHAC-IMIIHFCZSA-N. The full InChI is InChI=1S/C27H29IN10O4/c1-36-34-24(33-35-36)22-20(40)21(41)26(42-22)38-14-30-19-23(29-13-17-8-5-9-18(28)12-17)31-27(32-25(19)38)37(15-39)11-10-16-6-3-2-4-7-16/h2-9,12,14,20-22,26,39-41H,10-11,13,15H2,1H3,(H,29,31,32)/t20-,21+,22-,26+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 684.50 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 69306799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).