[[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C27H28ClN5O9P2 — CID 163377760

About [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 163377760) has the molecular formula C27H28ClN5O9P2 and a molecular weight of 663.95 g/mol. Its IUPAC name is [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 163377760
• Molecular Formula: C27H28ClN5O9P2
• Molecular Weight: 663.95 g/mol
• Exact Mass: 663.11
• IUPAC Name: [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: Cc1ccc(C2(c3ccccc3)CN(c3nc(Cl)nc4c3ncn4[C@@H]3OC(COP(=O)(O)CP(=O)(O)O)=C(O)C3O)C2)cc1
• InChI: InChI=1S/C27H28ClN5O9P2/c1-16-7-9-18(10-8-16)27(17-5-3-2-4-6-17)12-32(13-27)23-20-24(31-26(28)30-23)33(14-29-20)25-22(35)21(34)19(42-25)11-41-44(39,40)15-43(36,37)38/h2-10,14,22,25,34-35H,11-13,15H2,1H3,(H,39,40)(H2,36,37,38)/t22?,25-/m1/s1
• InChIKey: COMFTQVTIIOOOG-NRWPOFLRSA-N
• XLogP: 3.59
• TPSA: 200.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.95
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 163377760) is [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cc1ccc(C2(c3ccccc3)CN(c3nc(Cl)nc4c3ncn4[C@@H]3OC(COP(=O)(O)CP(=O)(O)O)=C(O)C3O)C2)cc1.

What is the InChIKey of [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is COMFTQVTIIOOOG-NRWPOFLRSA-N. The full InChI is InChI=1S/C27H28ClN5O9P2/c1-16-7-9-18(10-8-16)27(17-5-3-2-4-6-17)12-32(13-27)23-20-24(31-26(28)30-23)33(14-29-20)25-22(35)21(34)19(42-25)11-41-44(39,40)15-43(36,37)38/h2-10,14,22,25,34-35H,11-13,15H2,1H3,(H,39,40)(H2,36,37,38)/t22?,25-/m1/s1.

What are the key properties of [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 663.95 g/mol, XLogP of 3.59, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 163377760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).