[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate

C18H22N5O10P — CID 118202284

About [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate

[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate (PubChem CID 118202284) has the molecular formula C18H22N5O10P and a molecular weight of 499.37 g/mol. Its IUPAC name is [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate
• PubChem CID: 118202284
• Molecular Formula: C18H22N5O10P
• Molecular Weight: 499.37 g/mol
• Exact Mass: 499.11
• IUPAC Name: [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate
• SMILES: COc1c(OP(=O)(O)O)ccc(O)c1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H22N5O10P/c1-31-15-8(9(25)2-3-10(15)33-34(28,29)30)4-19-16-12-17(21-6-20-16)23(7-22-12)18-14(27)13(26)11(5-24)32-18/h2-3,6-7,11,13-14,18,24-27H,4-5H2,1H3,(H,19,20,21)(H2,28,29,30)/t11-,13-,14-,18-/m1/s1
• InChIKey: FPKAVKQIUNASIA-XWXWGSFUSA-N
• XLogP: -0.76
• 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	-0.76
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 [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate (CID 118202284) is [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate.

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

The canonical SMILES for [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate is COc1c(OP(=O)(O)O)ccc(O)c1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

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

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

[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate has a molecular weight of 499.37 g/mol, XLogP of -0.76, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 118202284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).