(2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol

C13H18BrN5O4 — CID 118599607

IUPAC(2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol
SMILESCC(O)[C@H]1O[C@@H](n2c(Br)nc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18BrN5O4/c1-5(20)9-7(21)8(22)12(23-9)19-11-6(17-13(19)14)10(18(2)3)15-4-16-11/h4-5,7-9,12,20-22H,1-3H3/t5?,7-,8+,9+,12+/m0/s1
InChIKeyCTHUXTXGPOIBGP-DEVJFJGASA-N
MW388.22 g/mol
LogP-0.35
Rot. Bonds3

About (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol (PubChem CID 118599607) has the molecular formula C13H18BrN5O4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol
PubChem CID118599607
Molecular FormulaC13H18BrN5O4
Molecular Weight388.22 g/mol
Exact Mass387.05
IUPAC Name(2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol
SMILESCC(O)[C@H]1O[C@@H](n2c(Br)nc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18BrN5O4/c1-5(20)9-7(21)8(22)12(23-9)19-11-6(17-13(19)14)10(18(2)3)15-4-16-11/h4-5,7-9,12,20-22H,1-3H3/t5?,7-,8+,9+,12+/m0/s1
InChIKeyCTHUXTXGPOIBGP-DEVJFJGASA-N
XLogP-0.35
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol (CID 118599607) is (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol is CC(O)[C@H]1O[C@@H](n2c(Br)nc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol?
The InChIKey is CTHUXTXGPOIBGP-DEVJFJGASA-N. The full InChI is InChI=1S/C13H18BrN5O4/c1-5(20)9-7(21)8(22)12(23-9)19-11-6(17-13(19)14)10(18(2)3)15-4-16-11/h4-5,7-9,12,20-22H,1-3H3/t5?,7-,8+,9+,12+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol has a molecular weight of 388.22 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol is sourced from PubChem (CID 118599607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).