[2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid

C8H12N5O4P — CID 175895615

IUPAC[2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid
SMILES[2H]C(Cc1nc(N)c2[nH]cnc2n1)OCP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-6)13-5(12-7)1-2-17-4-18(14,15)16/h3H,1-2,4H2,(H2,14,15,16)(H3,9,10,11,12,13)/i2D
InChIKeySRAQADSPYOXWIG-VMNATFBRSA-N
MW274.20 g/mol
LogP-0.37
Rot. Bonds5

About [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid

[2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid (PubChem CID 175895615) has the molecular formula C8H12N5O4P and a molecular weight of 274.20 g/mol. Its IUPAC name is [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid
PubChem CID175895615
Molecular FormulaC8H12N5O4P
Molecular Weight274.20 g/mol
Exact Mass274.07
IUPAC Name[2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid
SMILES[2H]C(Cc1nc(N)c2[nH]cnc2n1)OCP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-6)13-5(12-7)1-2-17-4-18(14,15)16/h3H,1-2,4H2,(H2,14,15,16)(H3,9,10,11,12,13)/i2D
InChIKeySRAQADSPYOXWIG-VMNATFBRSA-N
XLogP-0.37
TPSA147.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid?
The IUPAC name of [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid (CID 175895615) is [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid.
What is the SMILES notation for [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid?
The canonical SMILES for [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid is [2H]C(Cc1nc(N)c2[nH]cnc2n1)OCP(=O)(O)O.
What is the InChIKey of [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid?
The InChIKey is SRAQADSPYOXWIG-VMNATFBRSA-N. The full InChI is InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-6)13-5(12-7)1-2-17-4-18(14,15)16/h3H,1-2,4H2,(H2,14,15,16)(H3,9,10,11,12,13)/i2D.
What are the key properties of [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid?
[2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid has a molecular weight of 274.20 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-7H-purin-2-yl)-1-deuterioethoxy]methylphosphonic acid is sourced from PubChem (CID 175895615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).