[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

C12H14N4O7P2S — CID 72712583

IUPAC[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESCc1noc(C)c1-c1cc2c(NC(P(=O)(O)O)P(=O)(O)O)ncnc2s1
InChIInChI=1S/C12H14N4O7P2S/c1-5-9(6(2)23-16-5)8-3-7-10(13-4-14-11(7)26-8)15-12(24(17,18)19)25(20,21)22/h3-4,12H,1-2H3,(H,13,14,15)(H2,17,18,19)(H2,20,21,22)
InChIKeyKDBMTXOALLJZNV-UHFFFAOYSA-N
MW420.28 g/mol
LogP2.01
Rot. Bonds5

About [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 72712583) has the molecular formula C12H14N4O7P2S and a molecular weight of 420.28 g/mol. Its IUPAC name is [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID72712583
Molecular FormulaC12H14N4O7P2S
Molecular Weight420.28 g/mol
Exact Mass420.01
IUPAC Name[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESCc1noc(C)c1-c1cc2c(NC(P(=O)(O)O)P(=O)(O)O)ncnc2s1
InChIInChI=1S/C12H14N4O7P2S/c1-5-9(6(2)23-16-5)8-3-7-10(13-4-14-11(7)26-8)15-12(24(17,18)19)25(20,21)22/h3-4,12H,1-2H3,(H,13,14,15)(H2,17,18,19)(H2,20,21,22)
InChIKeyKDBMTXOALLJZNV-UHFFFAOYSA-N
XLogP2.01
TPSA178.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (CID 72712583) is [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is Cc1noc(C)c1-c1cc2c(NC(P(=O)(O)O)P(=O)(O)O)ncnc2s1.
What is the InChIKey of [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is KDBMTXOALLJZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7P2S/c1-5-9(6(2)23-16-5)8-3-7-10(13-4-14-11(7)26-8)15-12(24(17,18)19)25(20,21)22/h3-4,12H,1-2H3,(H,13,14,15)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 420.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[[6-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 72712583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).