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

C13H13N3O6P2S — CID 71583207

IUPAC[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncnc2sc(-c3ccccc3)cc12)P(=O)(O)O
InChIInChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-10(8-4-2-1-3-5-8)25-12(9)15-7-14-11/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyRKCFLTMAEZJQBB-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.41
Rot. Bonds5

About [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid

[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 71583207) has the molecular formula C13H13N3O6P2S and a molecular weight of 401.28 g/mol. Its IUPAC name is [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID71583207
Molecular FormulaC13H13N3O6P2S
Molecular Weight401.28 g/mol
Exact Mass401.00
IUPAC Name[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncnc2sc(-c3ccccc3)cc12)P(=O)(O)O
InChIInChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-10(8-4-2-1-3-5-8)25-12(9)15-7-14-11/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyRKCFLTMAEZJQBB-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'}

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Related Compounds

(2R)-4-amino-4-oxo-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 28840002
(2S)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
CID 28849500
N-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4882445
N-[(2R)-5-methylhexan-2-yl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7831254
3-methyl-1-morpholin-4-yl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butan-1-one
CID 133365697
(2R)-2-(4-methoxyphenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 176515272
N-(2,2-dimethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4783172
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 127026467
N-(4-fluorophenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635739
dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 1039308
6-phenylthieno[2,3-d]pyrimidine-4-thiolate
CID 7059157
4-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 58810662

Frequently Asked Questions

What is the IUPAC name of [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid (CID 71583207) is [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ncnc2sc(-c3ccccc3)cc12)P(=O)(O)O.
What is the InChIKey of [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is RKCFLTMAEZJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-10(8-4-2-1-3-5-8)25-12(9)15-7-14-11/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid?
[[(6-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 [[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 71583207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).