[(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate

C18H22N5O10P — CID 90450387

About [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90450387) has the molecular formula C18H22N5O10P and a molecular weight of 499.37 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 90450387
• Molecular Formula: C18H22N5O10P
• Molecular Weight: 499.37 g/mol
• Exact Mass: 499.11
• IUPAC Name: [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: COc1cc(O)c(CNc2ncnc3nc[nH]c23)cc1OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H22N5O10P/c1-30-10-3-9(24)8(4-19-16-13-17(21-6-20-13)23-7-22-16)2-11(10)32-18-15(26)14(25)12(33-18)5-31-34(27,28)29/h2-3,6-7,12,14-15,18,24-26H,4-5H2,1H3,(H2,27,28,29)(H2,19,20,21,22,23)/t12-,14-,15-,18?/m1/s1
• InChIKey: YIELGUJHNKCAFL-PZGKNFOESA-N
• XLogP: -0.39
• TPSA: 221.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.37
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate (CID 90450387) is [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate is COc1cc(O)c(CNc2ncnc3nc[nH]c23)cc1OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is YIELGUJHNKCAFL-PZGKNFOESA-N. The full InChI is InChI=1S/C18H22N5O10P/c1-30-10-3-9(24)8(4-19-16-13-17(21-6-20-13)23-7-22-16)2-11(10)32-18-15(26)14(25)12(33-18)5-31-34(27,28)29/h2-3,6-7,12,14-15,18,24-26H,4-5H2,1H3,(H2,27,28,29)(H2,19,20,21,22,23)/t12-,14-,15-,18?/m1/s1.

What are the key properties of [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 499.37 g/mol, XLogP of -0.39, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90450387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).