2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate

C8H12N6O4S — CID 10424192

IUPAC2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate
SMILESNc1ncnc2c1ncn2COCCOS(N)(=O)=O
InChIInChI=1S/C8H12N6O4S/c9-7-6-8(12-3-11-7)14(4-13-6)5-17-1-2-18-19(10,15)16/h3-4H,1-2,5H2,(H2,9,11,12)(H2,10,15,16)
InChIKeyBGUQVFPTNOCVHL-UHFFFAOYSA-N
MW288.29 g/mol
LogP-1.40
Rot. Bonds6

About 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate

2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate (PubChem CID 10424192) has the molecular formula C8H12N6O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate
PubChem CID10424192
Molecular FormulaC8H12N6O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate
SMILESNc1ncnc2c1ncn2COCCOS(N)(=O)=O
InChIInChI=1S/C8H12N6O4S/c9-7-6-8(12-3-11-7)14(4-13-6)5-17-1-2-18-19(10,15)16/h3-4H,1-2,5H2,(H2,9,11,12)(H2,10,15,16)
InChIKeyBGUQVFPTNOCVHL-UHFFFAOYSA-N
XLogP-1.40
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-(2-chloroethoxymethyl)purin-6-amine
CID 10013983
9-(2-prop-2-enoxyethoxymethyl)purin-6-amine
CID 10824507
(2R)-2-amino-3-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfanyl]propanoic acid
CID 102020867
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435
[(E)-3-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880407
2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 160642975
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
CID 55215661
1-[(6-aminopurin-9-yl)methoxy]butan-2-yloxy-hydroxy-oxophosphanium
CID 173311728
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885

Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate?
The IUPAC name of 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate (CID 10424192) is 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate is Nc1ncnc2c1ncn2COCCOS(N)(=O)=O.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate?
The InChIKey is BGUQVFPTNOCVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O4S/c9-7-6-8(12-3-11-7)14(4-13-6)5-17-1-2-18-19(10,15)16/h3-4H,1-2,5H2,(H2,9,11,12)(H2,10,15,16).
What are the key properties of 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate?
2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate has a molecular weight of 288.29 g/mol, XLogP of -1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate is sourced from PubChem (CID 10424192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).