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

C17H20N5O8P — CID 90450163

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

[(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90450163) has the molecular formula C17H20N5O8P and a molecular weight of 453.35 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 90450163
• Molecular Formula: C17H20N5O8P
• Molecular Weight: 453.35 g/mol
• Exact Mass: 453.10
• IUPAC Name: [(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@H]1OC(Oc2ccc(CNc3ncnc4nc[nH]c34)cc2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H20N5O8P/c23-13-11(6-28-31(25,26)27)30-17(14(13)24)29-10-3-1-9(2-4-10)5-18-15-12-16(20-7-19-12)22-8-21-15/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,25,26,27)(H2,18,19,20,21,22)/t11-,13-,14-,17?/m1/s1
• InChIKey: CMFVUZBSXWGSIE-IKYDMHQPSA-N
• XLogP: -0.10
• TPSA: 192.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.35
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate (CID 90450163) is [(2R,3S,4R)-3,4-dihydroxy-5-[4-[(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-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1OC(Oc2ccc(CNc3ncnc4nc[nH]c34)cc2)[C@H](O)[C@@H]1O.

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

The InChIKey is CMFVUZBSXWGSIE-IKYDMHQPSA-N. The full InChI is InChI=1S/C17H20N5O8P/c23-13-11(6-28-31(25,26)27)30-17(14(13)24)29-10-3-1-9(2-4-10)5-18-15-12-16(20-7-19-12)22-8-21-15/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,25,26,27)(H2,18,19,20,21,22)/t11-,13-,14-,17?/m1/s1.

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

[(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 453.35 g/mol, XLogP of -0.10, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90450163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).