[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid

C17H29N5O10P2 — CID 21303983

About [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid (PubChem CID 21303983) has the molecular formula C17H29N5O10P2 and a molecular weight of 525.39 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid
• PubChem CID: 21303983
• Molecular Formula: C17H29N5O10P2
• Molecular Weight: 525.39 g/mol
• Exact Mass: 525.14
• IUPAC Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid
• SMILES: CC(O)C(C)(C)COP(=O)(O)CP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C17H29N5O10P2/c1-9(23)17(2,3)5-31-34(28,29)8-33(26,27)30-4-10-12(24)13(25)16(32-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-7,9-10,12-13,16,23-25H,4-5,8H2,1-3H3,(H,26,27)(H,28,29)(H2,18,19,20)
• InChIKey: JPFCMSHOWXNNLJ-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 232.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid?

The IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid (CID 21303983) is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid?

The canonical SMILES for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid is CC(O)C(C)(C)COP(=O)(O)CP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.

What is the InChIKey of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid?

The InChIKey is JPFCMSHOWXNNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O10P2/c1-9(23)17(2,3)5-31-34(28,29)8-33(26,27)30-4-10-12(24)13(25)16(32-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-7,9-10,12-13,16,23-25H,4-5,8H2,1-3H3,(H,26,27)(H,28,29)(H2,18,19,20).

What are the key properties of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid?

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid has a molecular weight of 525.39 g/mol, XLogP of -0.20, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-(3-hydroxy-2,2-dimethylbutoxy)phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 21303983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).