2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol

C12H14ClN5O4 — CID 23361908

IUPAC2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol
SMILESC=CC1OC(n2cnc3c(NOC)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C12H14ClN5O4/c1-3-5-7(19)8(20)11(22-5)18-4-14-6-9(17-21-2)15-12(13)16-10(6)18/h3-5,7-8,11,19-20H,1H2,2H3,(H,15,16,17)
InChIKeyNXIRSLRYLSFOHD-UHFFFAOYSA-N
MW327.73 g/mol
LogP0.26
Rot. Bonds4

About 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol

2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol (PubChem CID 23361908) has the molecular formula C12H14ClN5O4 and a molecular weight of 327.73 g/mol. Its IUPAC name is 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol.

Molecular Properties

Compound Name2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol
PubChem CID23361908
Molecular FormulaC12H14ClN5O4
Molecular Weight327.73 g/mol
Exact Mass327.07
IUPAC Name2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol
SMILESC=CC1OC(n2cnc3c(NOC)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C12H14ClN5O4/c1-3-5-7(19)8(20)11(22-5)18-4-14-6-9(17-21-2)15-12(13)16-10(6)18/h3-5,7-8,11,19-20H,1H2,2H3,(H,15,16,17)
InChIKeyNXIRSLRYLSFOHD-UHFFFAOYSA-N
XLogP0.26
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate
CID 22868440
(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol
CID 57191238
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
CID 22868429
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol?
The IUPAC name of 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol (CID 23361908) is 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol.
What is the SMILES notation for 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol?
The canonical SMILES for 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol is C=CC1OC(n2cnc3c(NOC)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol?
The InChIKey is NXIRSLRYLSFOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O4/c1-3-5-7(19)8(20)11(22-5)18-4-14-6-9(17-21-2)15-12(13)16-10(6)18/h3-5,7-8,11,19-20H,1H2,2H3,(H,15,16,17).
What are the key properties of 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol?
2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol has a molecular weight of 327.73 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol is sourced from PubChem (CID 23361908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).