5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol

C12H15Cl2N5O4 — CID 123846486

IUPAC5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCOc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1(Cl)Cl
InChIInChI=1S/C12H15Cl2N5O4/c1-2-22-9-6-8(17-11(15)18-9)19(4-16-6)10-12(13,14)7(21)5(3-20)23-10/h4-5,7,10,20-21H,2-3H2,1H3,(H2,15,17,18)
InChIKeyAGFWPPCSVBNMCJ-UHFFFAOYSA-N
MW364.19 g/mol
LogP0.23
Rot. Bonds4

About 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol

5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 123846486) has the molecular formula C12H15Cl2N5O4 and a molecular weight of 364.19 g/mol. Its IUPAC name is 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID123846486
Molecular FormulaC12H15Cl2N5O4
Molecular Weight364.19 g/mol
Exact Mass363.05
IUPAC Name5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCOc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1(Cl)Cl
InChIInChI=1S/C12H15Cl2N5O4/c1-2-22-9-6-8(17-11(15)18-9)19(4-16-6)10-12(13,14)7(21)5(3-20)23-10/h4-5,7,10,20-21H,2-3H2,1H3,(H2,15,17,18)
InChIKeyAGFWPPCSVBNMCJ-UHFFFAOYSA-N
XLogP0.23
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 156841872
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880
[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol
CID 123287501
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
CID 90085246
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol (CID 123846486) is 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol is CCOc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1(Cl)Cl.
What is the InChIKey of 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is AGFWPPCSVBNMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N5O4/c1-2-22-9-6-8(17-11(15)18-9)19(4-16-6)10-12(13,14)7(21)5(3-20)23-10/h4-5,7,10,20-21H,2-3H2,1H3,(H2,15,17,18).
What are the key properties of 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol?
5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 364.19 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 123846486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).