(2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol

C41H39N5O6 — CID 11981221

About (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol

(2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol (PubChem CID 11981221) has the molecular formula C41H39N5O6 and a molecular weight of 697.79 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol
• PubChem CID: 11981221
• Molecular Formula: C41H39N5O6
• Molecular Weight: 697.79 g/mol
• Exact Mass: 697.29
• IUPAC Name: (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol
• SMILES: C#CCO[C@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21
• InChI: InChI=1S/C41H39N5O6/c1-4-23-50-37-36(47)34(52-40(37)46-27-45-35-38(43-26-44-39(35)46)42-24-28-11-7-5-8-12-28)25-51-41(29-13-9-6-10-14-29,30-15-19-32(48-2)20-16-30)31-17-21-33(49-3)22-18-31/h1,5-22,26-27,34,36-37,40,47H,23-25H2,2-3H3,(H,42,43,44)/t34-,36+,37+,40-/m1/s1
• InChIKey: FIPAYQOCZWHFCT-RKAWORTDSA-N
• XLogP: 5.74
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.79
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol?

The IUPAC name of (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol (CID 11981221) is (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol.

What is the SMILES notation for (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol?

The canonical SMILES for (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol is C#CCO[C@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21.

What is the InChIKey of (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol?

The InChIKey is FIPAYQOCZWHFCT-RKAWORTDSA-N. The full InChI is InChI=1S/C41H39N5O6/c1-4-23-50-37-36(47)34(52-40(37)46-27-45-35-38(43-26-44-39(35)46)42-24-28-11-7-5-8-12-28)25-51-41(29-13-9-6-10-14-29,30-15-19-32(48-2)20-16-30)31-17-21-33(49-3)22-18-31/h1,5-22,26-27,34,36-37,40,47H,23-25H2,2-3H3,(H,42,43,44)/t34-,36+,37+,40-/m1/s1.

What are the key properties of (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol?

(2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol has a molecular weight of 697.79 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol is sourced from PubChem (CID 11981221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).