[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C27H27N5O8 — CID 50902646

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 50902646) has the molecular formula C27H27N5O8 and a molecular weight of 549.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 50902646
• Molecular Formula: C27H27N5O8
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.19
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc(O)cc5)ncnc43)[C@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C27H27N5O8/c1-38-19-10-15(4-8-18(19)34)5-9-21(35)39-12-20-23(36)24(37)27(40-20)32-14-31-22-25(29-13-30-26(22)32)28-11-16-2-6-17(33)7-3-16/h2-10,13-14,20,23-24,27,33-34,36-37H,11-12H2,1H3,(H,28,29,30)/b9-5+/t20-,23-,24-,27-/m1/s1
• InChIKey: MQXGWYWYYKMRTJ-FCHFUPBFSA-N
• XLogP: 1.73
• TPSA: 181.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 50902646) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc(O)cc5)ncnc43)[C@H](O)[C@@H]2O)ccc1O.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is MQXGWYWYYKMRTJ-FCHFUPBFSA-N. The full InChI is InChI=1S/C27H27N5O8/c1-38-19-10-15(4-8-18(19)34)5-9-21(35)39-12-20-23(36)24(37)27(40-20)32-14-31-22-25(29-13-30-26(22)32)28-11-16-2-6-17(33)7-3-16/h2-10,13-14,20,23-24,27,33-34,36-37H,11-12H2,1H3,(H,28,29,30)/b9-5+/t20-,23-,24-,27-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 549.54 g/mol, XLogP of 1.73, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 50902646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).