[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid

C14H22N5O7P — CID 67826825

About [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid

[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid (PubChem CID 67826825) has the molecular formula C14H22N5O7P and a molecular weight of 403.33 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid
• PubChem CID: 67826825
• Molecular Formula: C14H22N5O7P
• Molecular Weight: 403.33 g/mol
• Exact Mass: 403.13
• IUPAC Name: [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid
• SMILES: CCCCC(O)[C@H]1O[C@](n2cnc3c(N)ncnc32)(P(=O)(O)O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C14H22N5O7P/c1-2-3-4-7(20)10-9(21)11(22)14(26-10,27(23,24)25)19-6-18-8-12(15)16-5-17-13(8)19/h5-7,9-11,20-22H,2-4H2,1H3,(H2,15,16,17)(H2,23,24,25)/t7?,9-,10-,11-,14+/m1/s1
• InChIKey: UZJXXROTZZJZAD-MTXMJKIYSA-N
• XLogP: -1.13
• TPSA: 197.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.33
LogP ≤ 5	-1.13
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 [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid?

The IUPAC name of [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid (CID 67826825) is [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid.

What is the SMILES notation for [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid?

The canonical SMILES for [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid is CCCCC(O)[C@H]1O[C@](n2cnc3c(N)ncnc32)(P(=O)(O)O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid?

The InChIKey is UZJXXROTZZJZAD-MTXMJKIYSA-N. The full InChI is InChI=1S/C14H22N5O7P/c1-2-3-4-7(20)10-9(21)11(22)14(26-10,27(23,24)25)19-6-18-8-12(15)16-5-17-13(8)19/h5-7,9-11,20-22H,2-4H2,1H3,(H2,15,16,17)(H2,23,24,25)/t7?,9-,10-,11-,14+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid?

[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid has a molecular weight of 403.33 g/mol, XLogP of -1.13, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid is sourced from PubChem (CID 67826825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).