2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid

C13H21N8O3P — CID 143862992

IUPAC2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
SMILESCNCCN(CC(=O)O)C(=O)Cn1cnc2c(NP)nc(NC)nc21
InChIInChI=1S/C13H21N8O3P/c1-14-3-4-20(6-9(23)24)8(22)5-21-7-16-10-11(19-25)17-13(15-2)18-12(10)21/h7,14H,3-6,25H2,1-2H3,(H,23,24)(H2,15,17,18,19)
InChIKeyHWPBUGHXEIQKOA-UHFFFAOYSA-N
MW368.34 g/mol
LogP-0.80
Rot. Bonds9

About 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid

2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid (PubChem CID 143862992) has the molecular formula C13H21N8O3P and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
PubChem CID143862992
Molecular FormulaC13H21N8O3P
Molecular Weight368.34 g/mol
Exact Mass368.15
IUPAC Name2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
SMILESCNCCN(CC(=O)O)C(=O)Cn1cnc2c(NP)nc(NC)nc21
InChIInChI=1S/C13H21N8O3P/c1-14-3-4-20(6-9(23)24)8(22)5-21-7-16-10-11(19-25)17-13(15-2)18-12(10)21/h7,14H,3-6,25H2,1-2H3,(H,23,24)(H2,15,17,18,19)
InChIKeyHWPBUGHXEIQKOA-UHFFFAOYSA-N
XLogP-0.80
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(6-amino-9H-purin-9-yl)propanoic acid
CID 289647
(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
CID 162368289
(S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid
CID 162368293
2-[2-(2-Hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine
CID 71654228
9-isopropyl-6-(2-methoxy-ethylamino)-9H-purine-2-carboxylic acid isobutylamide
CID 44421840
9-isopropyl-6-(2-methoxy-ethylamino)-9H-purine-2-carboxylic acid isopropylamide
CID 44421841
2-(6-(cyclohexylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317800
2-(6-morpholino-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320437
2-(6-(isobutylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53322971
2-(6-(cyclopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324420
Ethyl adenine-9-acetate
CID 688302
2-(6-amino-9H-purin-9-yl)propanoic acid
CID 14216893

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid (CID 143862992) is 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid is CNCCN(CC(=O)O)C(=O)Cn1cnc2c(NP)nc(NC)nc21.
What is the InChIKey of 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid?
The InChIKey is HWPBUGHXEIQKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N8O3P/c1-14-3-4-20(6-9(23)24)8(22)5-21-7-16-10-11(19-25)17-13(15-2)18-12(10)21/h7,14H,3-6,25H2,1-2H3,(H,23,24)(H2,15,17,18,19).
What are the key properties of 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid?
2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 368.34 g/mol, XLogP of -0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 143862992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).