(2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C25H27N7O6 — CID 162900094

About (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 162900094) has the molecular formula C25H27N7O6 and a molecular weight of 521.53 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 162900094
• Molecular Formula: C25H27N7O6
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: COc1cc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1
• InChI: InChI=1S/C25H27N7O6/c1-36-17-9-15(7-8-16(17)37-12-14-5-3-2-4-6-14)10-29-31-25-30-19-22(26)27-13-28-23(19)32(25)24-21(35)20(34)18(11-33)38-24/h2-10,13,18,20-21,24,33-35H,11-12H2,1H3,(H,30,31)(H2,26,27,28)/t18-,20+,21-,24+/m0/s1
• InChIKey: DKTLXRGFGHOKLO-KKMBPYAXSA-N
• XLogP: 1.05
• TPSA: 182.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 162900094) is (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1.

What is the InChIKey of (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is DKTLXRGFGHOKLO-KKMBPYAXSA-N. The full InChI is InChI=1S/C25H27N7O6/c1-36-17-9-15(7-8-16(17)37-12-14-5-3-2-4-6-14)10-29-31-25-30-19-22(26)27-13-28-23(19)32(25)24-21(35)20(34)18(11-33)38-24/h2-10,13,18,20-21,24,33-35H,11-12H2,1H3,(H,30,31)(H2,26,27,28)/t18-,20+,21-,24+/m0/s1.

What are the key properties of (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 521.53 g/mol, XLogP of 1.05, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 162900094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).