[[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid

C13H13N3O6P2S — CID 71583205

IUPAC[[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O
InChIInChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyOVNNLIKSDUSVRR-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.41
Rot. Bonds5

About [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid

[[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 71583205) has the molecular formula C13H13N3O6P2S and a molecular weight of 401.28 g/mol. Its IUPAC name is [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID71583205
Molecular FormulaC13H13N3O6P2S
Molecular Weight401.28 g/mol
Exact Mass401.00
IUPAC Name[[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O
InChIInChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyOVNNLIKSDUSVRR-UHFFFAOYSA-N
XLogP2.41
TPSA152.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]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 [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid (CID 71583205) is [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O.
What is the InChIKey of [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is OVNNLIKSDUSVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
[[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 401.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 71583205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).