[phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid

C7H9N3O6P2S — CID 71583204

IUPAC[phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncnc2sccc12)P(=O)(O)O
InChIInChI=1S/C7H9N3O6P2S/c11-17(12,13)7(18(14,15)16)10-5-4-1-2-19-6(4)9-3-8-5/h1-3,7H,(H,8,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyUAUWBUMIATVJNP-UHFFFAOYSA-N
MW325.18 g/mol
LogP0.74
Rot. Bonds4

About [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid

[phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid (PubChem CID 71583204) has the molecular formula C7H9N3O6P2S and a molecular weight of 325.18 g/mol. Its IUPAC name is [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid
PubChem CID71583204
Molecular FormulaC7H9N3O6P2S
Molecular Weight325.18 g/mol
Exact Mass324.97
IUPAC Name[phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncnc2sccc12)P(=O)(O)O
InChIInChI=1S/C7H9N3O6P2S/c11-17(12,13)7(18(14,15)16)10-5-4-1-2-19-6(4)9-3-8-5/h1-3,7H,(H,8,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyUAUWBUMIATVJNP-UHFFFAOYSA-N
XLogP0.74
TPSA152.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid?
The IUPAC name of [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid (CID 71583204) is [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid.
What is the SMILES notation for [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid?
The canonical SMILES for [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid is O=P(O)(O)C(Nc1ncnc2sccc12)P(=O)(O)O.
What is the InChIKey of [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid?
The InChIKey is UAUWBUMIATVJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O6P2S/c11-17(12,13)7(18(14,15)16)10-5-4-1-2-19-6(4)9-3-8-5/h1-3,7H,(H,8,9,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid?
[phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid has a molecular weight of 325.18 g/mol, XLogP of 0.74, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono-(thieno[2,3-d]pyrimidin-4-ylamino)methyl]phosphonic acid is sourced from PubChem (CID 71583204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).