(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol

C11H13Br2N5O4 — CID 154011880

IUPAC(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(Br)Br
InChIInChI=1S/C11H13Br2N5O4/c1-21-8-5-7(16-10(14)17-8)18(3-15-5)9-11(12,13)6(20)4(2-19)22-9/h3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)/t4-,6?,9-/m1/s1
InChIKeyRMOKJHPIFPUBHO-WZASZJOBSA-N
MW439.06 g/mol
LogP0.15
Rot. Bonds3

About (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 154011880) has the molecular formula C11H13Br2N5O4 and a molecular weight of 439.06 g/mol. Its IUPAC name is (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
PubChem CID154011880
Molecular FormulaC11H13Br2N5O4
Molecular Weight439.06 g/mol
Exact Mass436.93
IUPAC Name(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(Br)Br
InChIInChI=1S/C11H13Br2N5O4/c1-21-8-5-7(16-10(14)17-8)18(3-15-5)9-11(12,13)6(20)4(2-19)22-9/h3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)/t4-,6?,9-/m1/s1
InChIKeyRMOKJHPIFPUBHO-WZASZJOBSA-N
XLogP0.15
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.06
LogP ≤ 50.15
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,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
(5R,6R,8R,9R)-6-(2-amino-6-methoxypurin-9-yl)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-9-ol
CID 67772128
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345
5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 123846486
(2R,3R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 137381020
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol (CID 154011880) is (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(Br)Br.
What is the InChIKey of (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is RMOKJHPIFPUBHO-WZASZJOBSA-N. The full InChI is InChI=1S/C11H13Br2N5O4/c1-21-8-5-7(16-10(14)17-8)18(3-15-5)9-11(12,13)6(20)4(2-19)22-9/h3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)/t4-,6?,9-/m1/s1.
What are the key properties of (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol?
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 439.06 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 154011880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).