[(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H22N5O10P — CID 71254104

About [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71254104) has the molecular formula C18H22N5O10P and a molecular weight of 499.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 71254104
• Molecular Formula: C18H22N5O10P
• Molecular Weight: 499.37 g/mol
• Exact Mass: 499.11
• IUPAC Name: [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: COc1ccc(O)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O
• InChI: InChI=1S/C18H22N5O10P/c1-31-10-3-2-9(24)8(13(10)25)4-19-16-12-17(21-6-20-16)23(7-22-12)18-15(27)14(26)11(33-18)5-32-34(28,29)30/h2-3,6-7,11,14-15,18,24-27H,4-5H2,1H3,(H,19,20,21)(H2,28,29,30)/t11-,14-,15-,18-/m1/s1
• InChIKey: LMDNEQJFVTUQKG-XKLVTHTNSA-N
• XLogP: -0.41
• TPSA: 221.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.37
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 71254104) is [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is COc1ccc(O)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is LMDNEQJFVTUQKG-XKLVTHTNSA-N. The full InChI is InChI=1S/C18H22N5O10P/c1-31-10-3-2-9(24)8(13(10)25)4-19-16-12-17(21-6-20-16)23(7-22-12)18-15(27)14(26)11(33-18)5-32-34(28,29)30/h2-3,6-7,11,14-15,18,24-27H,4-5H2,1H3,(H,19,20,21)(H2,28,29,30)/t11-,14-,15-,18-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 499.37 g/mol, XLogP of -0.41, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71254104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).