2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid

C12H21N6O4P — CID 134978088

IUPAC2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)COCCN1CC=Nc2c(N)nc(N)nc21
InChIInChI=1S/C12H21N6O4P/c1-8(2)22-23(19,20)7-21-6-5-18-4-3-15-9-10(13)16-12(14)17-11(9)18/h3,8H,4-7H2,1-2H3,(H,19,20)(H4,13,14,16,17)
InChIKeyXNLFPCVDPFSXNZ-UHFFFAOYSA-N
MW344.31 g/mol
LogP0.75
Rot. Bonds7

About 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid

2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid (PubChem CID 134978088) has the molecular formula C12H21N6O4P and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid
PubChem CID134978088
Molecular FormulaC12H21N6O4P
Molecular Weight344.31 g/mol
Exact Mass344.14
IUPAC Name2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)COCCN1CC=Nc2c(N)nc(N)nc21
InChIInChI=1S/C12H21N6O4P/c1-8(2)22-23(19,20)7-21-6-5-18-4-3-15-9-10(13)16-12(14)17-11(9)18/h3,8H,4-7H2,1-2H3,(H,19,20)(H4,13,14,16,17)
InChIKeyXNLFPCVDPFSXNZ-UHFFFAOYSA-N
XLogP0.75
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
The IUPAC name of 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid (CID 134978088) is 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid.
What is the SMILES notation for 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
The canonical SMILES for 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid is CC(C)OP(=O)(O)COCCN1CC=Nc2c(N)nc(N)nc21.
What is the InChIKey of 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
The InChIKey is XNLFPCVDPFSXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N6O4P/c1-8(2)22-23(19,20)7-21-6-5-18-4-3-15-9-10(13)16-12(14)17-11(9)18/h3,8H,4-7H2,1-2H3,(H,19,20)(H4,13,14,16,17).
What are the key properties of 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid has a molecular weight of 344.31 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-7H-pteridin-8-yl)ethoxymethyl-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 134978088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).