1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one

C12H19N7O2 — CID 143306855

IUPAC1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one
SMILESCC(=O)CN(CCN)C(O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H19N7O2/c1-8(20)4-18(3-2-13)9(21)5-19-7-17-10-11(14)15-6-16-12(10)19/h6-7,9,21H,2-5,13H2,1H3,(H2,14,15,16)
InChIKeyBNWQMJVOQRSQMT-UHFFFAOYSA-N
MW293.33 g/mol
LogP-1.42
Rot. Bonds7

About 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one

1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one (PubChem CID 143306855) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one.

Molecular Properties

Compound Name1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one
PubChem CID143306855
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one
SMILESCC(=O)CN(CCN)C(O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H19N7O2/c1-8(20)4-18(3-2-13)9(21)5-19-7-17-10-11(14)15-6-16-12(10)19/h6-7,9,21H,2-5,13H2,1H3,(H2,14,15,16)
InChIKeyBNWQMJVOQRSQMT-UHFFFAOYSA-N
XLogP-1.42
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-(2-oxobutyl)acetamide;tetrakis(N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-(2-oxopropyl)acetamide)
CID 159289432
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 131879127
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
1-(6-aminopurin-9-yl)ethanone
CID 56662952
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866

Frequently Asked Questions

What is the IUPAC name of 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one?
The IUPAC name of 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one (CID 143306855) is 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one.
What is the SMILES notation for 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one?
The canonical SMILES for 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one is CC(=O)CN(CCN)C(O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one?
The InChIKey is BNWQMJVOQRSQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-8(20)4-18(3-2-13)9(21)5-19-7-17-10-11(14)15-6-16-12(10)19/h6-7,9,21H,2-5,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one?
1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one has a molecular weight of 293.33 g/mol, XLogP of -1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one is sourced from PubChem (CID 143306855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).