[5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane

C18H23ClN6O2 — CID 155706475

IUPAC[5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane
SMILESC.CN(N)c1ncnc2c1ncn2C1CCC(C(O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H19ClN6O2.CH4/c1-23(19)16-14-17(21-8-20-16)24(9-22-14)13-7-6-12(26-13)15(25)10-2-4-11(18)5-3-10;/h2-5,8-9,12-13,15,25H,6-7,19H2,1H3;1H4
InChIKeyPZBCHHQPXMZYBI-UHFFFAOYSA-N
MW390.88 g/mol
LogP2.84
Rot. Bonds4

About [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane

[5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane (PubChem CID 155706475) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane.

Molecular Properties

Compound Name[5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane
PubChem CID155706475
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name[5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane
SMILESC.CN(N)c1ncnc2c1ncn2C1CCC(C(O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H19ClN6O2.CH4/c1-23(19)16-14-17(21-8-20-16)24(9-22-14)13-7-6-12(26-13)15(25)10-2-4-11(18)5-3-10;/h2-5,8-9,12-13,15,25H,6-7,19H2,1H3;1H4
InChIKeyPZBCHHQPXMZYBI-UHFFFAOYSA-N
XLogP2.84
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-(4-chlorophenyl)methanol
CID 155706421
(2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 155175225
(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 145143731
[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methanol
CID 71339758
[4-fluoro-3-(trifluoromethyl)phenyl]-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 145143567
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde
CID 143327331
(2-fluorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 145183403
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 135307595

Frequently Asked Questions

What is the IUPAC name of [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane?
The IUPAC name of [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane (CID 155706475) is [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane.
What is the SMILES notation for [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane?
The canonical SMILES for [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane is C.CN(N)c1ncnc2c1ncn2C1CCC(C(O)c2ccc(Cl)cc2)O1.
What is the InChIKey of [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane?
The InChIKey is PZBCHHQPXMZYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2.CH4/c1-23(19)16-14-17(21-8-20-16)24(9-22-14)13-7-6-12(26-13)15(25)10-2-4-11(18)5-3-10;/h2-5,8-9,12-13,15,25H,6-7,19H2,1H3;1H4.
What are the key properties of [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane?
[5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane has a molecular weight of 390.88 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane is sourced from PubChem (CID 155706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).