(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol

C13H18BrN5O4 — CID 57272137

IUPAC(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
SMILESCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C13H18BrN5O4/c1-2-3-22-9-8(21)6(4-20)23-12(9)19-11-7(18-13(19)14)10(15)16-5-17-11/h5-6,8-9,12,20-21H,2-4H2,1H3,(H2,15,16,17)/t6-,8-,9-,12-/m1/s1
InChIKeyIKQQUDWMQABYAF-WOUKDFQISA-N
MW388.22 g/mol
LogP0.22
Rot. Bonds5

About (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol

(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol (PubChem CID 57272137) has the molecular formula C13H18BrN5O4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
PubChem CID57272137
Molecular FormulaC13H18BrN5O4
Molecular Weight388.22 g/mol
Exact Mass387.05
IUPAC Name(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
SMILESCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C13H18BrN5O4/c1-2-3-22-9-8(21)6(4-20)23-12(9)19-11-7(18-13(19)14)10(15)16-5-17-11/h5-6,8-9,12,20-21H,2-4H2,1H3,(H2,15,16,17)/t6-,8-,9-,12-/m1/s1
InChIKeyIKQQUDWMQABYAF-WOUKDFQISA-N
XLogP0.22
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 175087407
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158727098
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 154166899
(11S,12S,13R,15S)-6-amino-13-(hydroxymethyl)-10,14-dioxa-1,3,5,8-tetrazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8-tetraen-12-ol
CID 11889611

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol (CID 57272137) is (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol is CCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(Br)nc2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol?
The InChIKey is IKQQUDWMQABYAF-WOUKDFQISA-N. The full InChI is InChI=1S/C13H18BrN5O4/c1-2-3-22-9-8(21)6(4-20)23-12(9)19-11-7(18-13(19)14)10(15)16-5-17-11/h5-6,8-9,12,20-21H,2-4H2,1H3,(H2,15,16,17)/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol?
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol has a molecular weight of 388.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol is sourced from PubChem (CID 57272137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).